diff --git a/content/multipledataset.html b/content/multipledataset.html index 1b13cf45..35fa81db 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -75,35 +75,14 @@ draft: false $("
  • ").text(name).appendTo(vertkindtl) } for (const [name, value] of excitationTypes.All) { - var description = null - switch (Number(value)) { - case Number(excitationTypes.VALENCE): - description = name.toLowerCase() - break; - case Number(excitationTypes.RYDBERG): - const word = name - description = word.charAt(0).toUpperCase() + word.substring(1).toLowerCase() - break; - case Number(excitationTypes.Single): - description = name.toLowerCase() - break; - case Number(excitationTypes.Double): - description = name.toLowerCase() - break; - case Number(excitationTypes.Singlet): - description = name.toLowerCase() - break; - case Number(excitationTypes.Triplet): - description = name.toLowerCase() - break; - default: - description = null; - break; + var txt=value.description.string + if (value.description.isLaTeX) { + txt=LatexInline[0]+txt+LatexInline[1] } - $("
  • ").text(LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description)).appendTo(extl) + $("
  • ").text(txt).appendTo(extl) var cbli = $("
  • ") $("", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli); - $('
  • Choose each parameter (of course you can select multiples values for each) you can use the the Select all button to select all items
  • Choose filters:
    • @@ -588,17 +561,17 @@ draft: false
    - - - - - - - - - - - + + + + + + + + + + + diff --git a/docs/datafileBuilder.md b/docs/datafileBuilder.md new file mode 100644 index 00000000..f54a821c --- /dev/null +++ b/docs/datafileBuilder.md @@ -0,0 +1,260 @@ +# DatafileBuilder + +DatafileBuilder.py is a script to read a $\mathrm{\LaTeX}$ `tabular` environment to data file for the website. + +## Requirement + +To run the script you must have this two elements. + +- [Python](https://www.python.org/)≥3 +- [TexSoup](https://github.com/alvinwan/TexSoup) + +## Command line usage + +``` +usage: datafileBuilder.py [-h] [--file FILE] [--defaultType {ABS,FLUO}] + [--format {LINE,COLUMN,TBE}] [--debug] + +optional arguments: + -h, --help show this help message and exit + --file FILE + --defaultType {ABS,FLUO} + --format {LINE,COLUMN,TBE} + --debug Debug mode +``` + +The default type is `ABS` (for absorbtion). + +The default format is `LINE ` described [below](#the-line-format) + +## Disclaimer + +There is **absolutly no guarantee** of success. + +If the program crach of if the result is not correct please: + +- Check if the input file respect the selected [format](#formats) +- **Simplify** the $\mathrm{\LaTeX}$ code of the input file as much as possible + +## Input + +### Input skeleton + +```latex +% \newcommand area +\newcommand{}{}{} +% ther cusom commands definition with or without arguments +\newcommand{}{} + +\begin{tabular} +% Tabular in one of the format supported by the script +\end{tabular} +``` + +### Example of input + +```latex +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\ADC}[1]{ADC(#1)} +\newcommand{\CC}[1]{CC#1} +\newcommand{\CCSD}{CCSD} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CCSDTQP}{CCSDTQP} +\newcommand{\CI}{CI} +\newcommand{\sCI}{sCI} +\newcommand{\exCI}{exFCI} +\newcommand{\FCI}{FCI} + + +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\DAVTZ}{d-aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVPZ}{aug-cc-pV5Z} +\newcommand{\DAVPZ}{d-aug-cc-pV5Z} +\newcommand{\PopleDZ}{6-31+G(d)} + + +\newcommand{\pis}{\pi^\star} +\newcommand{\Ryd}{\mathrm{R}} + +\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.9cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.9cm}|p{.6cm}p{1.1cm}p{.9cm}|p{.7cm}p{.7cm}p{.7cm}} + \multicolumn{16}{c}{Water}\\ + & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\ + State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^a$ & Th.$^b$ & Th.$^c$\\ + $^1B_1 (n \rightarrow 3s)$ &7.51&7.50&7.53&7.53&7.53 &7.60&7.59&7.62&7.62 &7.65 &7.64 &7.68 &7.41 &7.81&7.57\\ + $^1A_2 (n \rightarrow 3p)$ &9.29&9.28&9.31&9.32&9.32 &9.38&9.37&9.40&9.41 &9.43 &9.41 &9.46 &9.20 &9.30&9.33\\ + $^1A_1 (n \rightarrow 3s)$ &9.92&9.90&9.94&9.94&9.94 &9.97&9.95&9.98&9.99 &10.00 &9.98 &10.02 &9.67 &9.91&9.91\\ + $^3B_1 (n \rightarrow 3s)$ &7.13&7.11&7.14&7.14&7.14 &7.23&7.22&7.24&7.25 &7.28 &7.26 &7.30 &7.20 &7.42&7.21\\ + $^3A_2 (n \rightarrow 3p)$ &9.12&9.11&9.14&9.14&9.14 &9.22&9.20&9.23&9.24 &9.26 &9.25 &9.28 &8.90 &9.42&9.19\\ + $^3A_1 (n \rightarrow 3s)$ &9.47&9.45&9.48&9.49&9.49 &9.52&9.50&9.53&9.54 &9.56 &9.54 &9.58 &9.46 &9.78&9.50\\ +\end{tabular} +``` + +All '\newcommand' are applied to the cell of the tabular and the tabular is parsed to extract data. + +### General rules + +The general rules to extract data correctly are: + +- A `$` must not follow another `$` put space between them. + +- The column number must be the same on each row of the `tabular` + +- Please respect the format of each tabular. + +- Use standard $\mathrm{\LaTeX}$ for the `\multicolumn` command and not a wrapper. + +- In general use standard $\mathrm{\LaTeX}$ instead of dirty form for example. + + ```latex + $A''$ % Bad + $A^"$ % Bad + $A^{\prime\prime}$ %Good + ``` + +- D'ont put comment at the end of `tabular ` row (this cause a TexSoup bug). + +- Only `tabular` environment is supported please convert `longtable` and other table format to `tabular . + +- Only `\newcommand` are supported please convert `\def` and `\NewDocumentCommand`. +- After executing all commands the basis and methods name must be $\mathrm{\LaTeX}$ free (only plan text). + +### Unsafe values + +Unsafe value (value that must not included in the statistics table and graph) must be in emphasis or with $\sim$ symbol like + +> *42* +> $\sim 42$ + +```latex +\emph{42} % unsafe=true +$\sim$ 42 % unsafe=true +42 % unsafe=false +``` + +that set the unsafe boolean value to `true ` in the output data file + +#### Formats + +##### Generality + +###### Transition format + +```latex +$^m s[\mathrm{F}](T)$ +``` + +Where `m` is the multiplicity `s` is the symetry and `\mathrm{F}` if it is present specifies that the vertical transition is fluorescence + +T is transition type and must be in the format + +```latex +initial \rightarrow final +``` + +All the $\mathrm{\LaTeX}$ code in this format must be standard latex except of the command define on the `\newcommand` section + +##### The line format + +```latex +\begin{tabular} + & \multicolumn{n}{c}{Molecule} \\ + & basis#1 & basis#2 & basis#n \\ % You can also use the LaTeX standard \multiculumn command + State & method#1 & method#2 method#n \\ % You can also use the LaTeX standard \multiculumn command + $Transition#1$ & value11&value#12 & ... value#1n\\ + $Transition#2$ & value21&value#22 & ... value#2n\\ +% All the other transition + $Transition#m$ & value#m1&value#m2 & ... value#mn\\ +\end{tabular} +``` + +##### The column format + +```latex +\begin{tabular} + & & basis#1 & basis#2 & basis#n \\ % You can also use the LaTeX standard \multiculumn command + Molecule &State & method#1 & method#2 method#n \\ % You can also use the LaTeX standard \multiculumn command + molecule#1 &$Transition#11$ &value#111&value#112 ... &value#11n \\ + &$Transition#12$ &value#121&value#122 &value#12n \\ +% Other transition on the molecule#1 + &$Transition#1m$ &value#1m1&value#1m1 &value#1nm \\ +% Other molecules + molecule#k &$Transition#k1$ &value#k11&value#k12 ... &value#k1n \\ +% Other transition on the molecule#k + &$Transition#km$ &value#km1&value#km2 &value#kmn \\ +\end{tabular} +``` + +This format is very powerfull because it can be used with multiple molecules. + +##### The TBE format + +The `TBE` format is a variant of the `COLUMN` format but made for theoretical best estimate tabular. + +> Warning: +> +> The basis is not extract from the TBE format + +```latex +\begin{tabular} + & & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\ + & State & $f$ & \%$T_1$ & basis & Method & Corr. & Value \\ + molecule#1 &$transition#11$ & fvalue#11 &\%T_1value#11& fceval#11 & not used value & not used value & eval#11 \\ + &$transition#12$ & fvalue#12 &\%T_1value#12& fceval#12 & not used value & not used value & eval#12 \\ +% Other transition on the same molecule + &$transition#1n$ & fvalue#12 &\%T_1value#12& fceval#1n & not used value & not used value & eval#12 \\ + molecule#m &$transition#m1$ & fvalue#m1 &\%T_1value#m1& fceval#m1 & not used value & not used value & eval#k1 \\ + &$transition#m2$ & fvalue#m2 &\%T_1value#m2& fceval#m2 & not used value & not used value & eval#m2 \\ +% Other transition on the same molecule + &$transition#mn$ & fvalue#mn &\%T_1value#mn& fceval#mn & not used value & not used value & eval#mn \\ +\end{tabular} +``` + +## Output + +### Directory strucure + +``` +data +├── abs +│   ├── molecule#1_method#1_basis#1.dat +│ ├── ... +│   ├── molecule#n_basis#m_method#k.dat +│   └── molecule#n_basis#m_method#k.dat +└── fluo +    ├── molecule#1_method#1_basis#1.dat + ├── ... +    ├── molecule#n_basis#m_method#k.dat +    └── molecule#n_basis#m_method#k.dat +``` + +When the debug flag is used instead of `data/` the root of output directory is `data/test/` + +### Output file + +``` +# Molecule : moleculename +# Comment : +# code : codename,[version] +# method : method,[basis] +# geom : method,[basis] +# DOI : DOI,[isSupporting] + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + n s symm n s symm (excitationType) value %T1val forceval isUnsafe +``` + +When each value are number spin value are integer symmetry and excitation type are standard LaTeX + +isSupporting and isUnsafe are boolean corrresponded to `JavaScript` boolean values `true` or `false` + + diff --git a/docs/other-examples/FCI-SI.tex b/docs/other-examples/FCI-SI.tex new file mode 100644 index 00000000..041e6c37 --- /dev/null +++ b/docs/other-examples/FCI-SI.tex @@ -0,0 +1,114 @@ +\begin{tabular} + & \multicolumn{14}{c}{aug-cc-pVTZ}\\ + Compound & State & TBE(FC) & CIS(D) & CIS(D∞) & CC2 & STEOM-CCSD & CCSD & CCSDR(3) &CCSDT-3& CC3& CCSDT& CCSDTQ&ADC(2)& ADC(3) \\ + Acetaldehyde &$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &4.31 &4.36 &4.24 &4.41 &4.25 &4.36 &4.31 &4.32 &4.31 &4.29 & &4.24 &4.29 \\ + &$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &3.97 &3.96 &3.83 &3.98 &3.95 &3.95 & & &3.95 &3.94 & &3.83 &3.89 \\ + Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.10 & 7.28 &7.24 &7.26 &7.08 &7.15 &7.09 &7.09 &7.09 &7.09 &7.09$^a$&7.24 &6.72 \\ + &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.44 & 7.62 &7.56 &7.59 &7.42 &7.48 &7.43 &7.42 &7.42 &7.43 &7.43$^a$&7.56 &7.06 \\ + &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.53 & 5.79 &5.75 &5.76 &5.20 &5.45 & & &5.50 &5.51 &5.52$^a$&5.75 &5.24 \\ + &$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.40 & 6.62 &6.57 &6.60 &6.13 &6.41 & & &6.40 &6.39 &6.39$^a$&6.57 &6.06 \\ + &$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.08 & 7.31 &7.27 &7.29 &6.84 &7.12 & & &7.07 &7.08$^b$&7.08$^c$&7.27 &6.72 \\ + &$^1A_u [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.64 & 3.85 &3.78 &3.94 &3.65 &3.70 &3.66 &3.64 &3.64 &3.66 &3.64$^a$&3.78 &2.85 \\ + &$^1A_2 [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.85 & 4.06 &3.99 &4.11 &3.85 &3.92 &3.85 &3.84 &3.84 &3.86 &3.85$^a$&3.99 &3.08 \\ + Ammonia &$^1A_2 (\mathrm{R};n \rightarrow 3s)$ &6.59 &6.37 &6.40 &6.39 &6.55 &6.60 &6.57 &6.58 &6.57 &6.57 &6.59 &6.40 &6.63 \\ + &$^1E (\mathrm{R};n \rightarrow 3p)$ &8.16 &7.86 &7.87 &7.85 &8.14 &8.15 &8.15 &8.15 &8.15 &8.14 &8.16 &7.87 &8.21 \\ + &$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &9.33 &9.04 &9.05 &9.05 &9.33 &9.33 &9.32 &9.32 &9.32 &9.31 &9.34$^a$&9.05 &9.38 \\ + &$^1A_2 (\mathrm{R};n \rightarrow 4s)$ &9.96 &9.59 &9.67 &9.65 &9.98 &9.95 &9.94 &9.95 &9.95 &9.94 &9.96$^a$&9.67 &10.00 \\ + &$^3A_2 (\mathrm{R};n \rightarrow 3s)$ &6.31 &6.18 &6.16 &6.14 &6.31 &6.30 & & &6.29 &6.29 &6.30 &6.16 &6.31 \\ + Carbon monoxide &$^1\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 8.49 &8.78 &8.69 &8.64 &8.55 &8.59 &8.52 &8.51 &8.49 &8.49 &8.48 &8.69 &8.24 \\ + &$^1\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.92 &10.13 &10.03 &10.30 &9.90 &9.99 &9.98 &9.98 &9.99 &9.94 &9.93 &10.03 &9.73 \\ + &$^1\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.06 &10.41 &10.30 &10.60 &10.07 &10.12 &10.12 &10.11 &10.12 &10.08 &10.07 &10.30 &9.82 \\ + &$^1\Sigma^+ (\mathrm{R})$ &10.95 &11.48 &11.32 &11.11 &11.14 &11.22 &10.99 &11.02 &10.94 &10.99 &10.96 &11.32 &10.79 \\ + &$^1\Sigma^+ (\mathrm{R})$ &11.52 &11.71 &11.83 &11.63 &11.75 &11.75 &11.53 &11.55 &11.49 &11.54 &11.52 &11.83 &11.33 \\ + &$^1\Pi (\mathrm{R})$ &11.72 &12.06 &12.03 &11.83 &12.00 &11.96 &11.73 &11.76 &11.69 &11.74 &11.72 &12.03 &11.56 \\ + &$^3\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 6.28 &6.51 &6.45 &6.42 &6.32 &6.36 & & &6.30 &6.30 &6.28 &6.45 &5.97 \\ + &$^3\Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ & 8.45 &8.63 &8.54 &8.72 &8.37 &8.34 & & &8.45 &8.42 &8.44 &8.54 &8.21 \\ + &$^3\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.27 &9.44 &9.33 &9.56 &9.21 &9.23 & & &9.30 &9.26 &9.26 &9.33 &9.03 \\ + &$^3\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.80 &10.10 &10.01 &10.27 &9.83 &9.81 & & &9.82 & & &10.01 &9.53 \\ + &$^3\Sigma^+ (\mathrm{R})$ & 10.47 &10.98 &10.83 &10.60 &10.73 &10.71 & & &10.45 &10.50 &10.48 &10.83 &10.29 \\ + Cyclopropene &$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.68 &6.90 &6.75 &6.73 & &6.76 &6.68 &6.70 &6.68 &6.68 & &6.75 &6.56 \\ + &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.79 &6.90 &6.86 &6.78 &6.94 &6.86 &6.73 &6.76 &6.73 &6.75 & &6.86 &6.56 \\ + &$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.38 &4.55 &4.45 &4.46 &4.36 &4.30 & & &4.34 &4.35$^b$& &4.45 &4.09 \\ + &$^3B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.45 &6.49 &6.45 &6.44 &6.57 &6.46 & & &6.40 &6.40$^b$& &6.45 &6.26 \\ + Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.14 &3.55 &3.34 &3.37 &3.20 &3.19 &3.12 &3.10 &3.07 &3.07 & &3.34 &2.74 \\ + &$^1B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.54 &5.65 &5.63 &5.53 &5.57 &5.57 &5.48 &5.47 &5.45 &5.48 & &5.63 &5.23 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.90 &6.03 &5.97 &6.00 &5.75 &5.94 &5.87 &5.86 &5.84 &5.86 & &5.97 &5.48 \\ + &$^3A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &2.79 &3.21 &3.00 &3.08 &2.85 &3.19 & & &2.83 &2.82 & &3.01 &2.44 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.05 &4.28 &4.20 &4.25 &3.91 &3.95 & & &4.03 &4.02 & &4.20 &3.64 \\ + &$^3B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.35 &5.53 &5.50 &5.53 &5.43 &5.42 & & &5.31 &5.34 & &5.50 &5.08 \\ + &$^3A_1 (\mathrm{R};\pi \rightarrow 3p)$ &6.82 &7.37 &7.09 &7.04 & &6.85 & & &6.80 &6.80$^b$& &7.09 &6.36 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &0.71 &1.06 &0.80 &0.90 &0.88 &0.81 &0.73 &0.70 &0.68 &0.67 & &0.81 &0.24 \\ + Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &9.34 &9.66 &9.48 &9.44 &9.37 &9.41 &9.36 &9.35 &9.34 &9.33 &9.32 &9.48 &9.16 \\ + &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.88 &10.31 &10.26 &10.32 &10.09 &10.00 &9.90 &9.89 &9.88 &9.89 &9.88 &10.26 &9.33 \\ + &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.29 &10.85 &10.79 &10.86 &10.56 &10.44 &10.33 &10.31 &10.29 &10.30 &10.29$^a$&10.79 &9.74 \\ + &$^1\Sigma_g^+ (\mathrm{R})$ &12.98 &13.67 &12.99 &12.83 &13.13 &13.15 &13.04 &13.06 &13.01 &13.00 &12.97 &12.99 &13.01 \\ + &$^1\Pi_u (\mathrm{R})$ &13.03 &13.64 &13.33 &13.15 &13.43 &13.43 &13.28 &13.27 &13.22 &13.14 &13.09 &13.32 &12.98 \\ + &$^1\Sigma_u^+ (\mathrm{R})$ &13.09 &13.75 &13.07 &12.89 &13.22 &13.26 &13.14 &13.16 &13.12 &13.12 &13.09 &13.07 &13.09 \\ + &$^1\Pi_u (\mathrm{R})$ &13.46 &14.52 &13.99 &13.96 &13.73 &13.67 &13.52 & &13.49 &13.45 &13.42 &14.00 &13.40 \\ + &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.70 &8.20 &8.15 &8.19 &7.70 &7.66 & & &7.68 &7.69 &7.70 &8.15 &7.25 \\ + &$^3\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &8.01 &8.33 &8.20 &8.19 &8.16 &8.09 & & &8.04 &8.03 &8.02 &8.20 &7.77 \\ + &$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &8.87 &9.30 &9.25 &9.30 &8.94 &8.91 & & &8.87 &8.87 &8.87 &9.25 &8.36 \\ + &$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.66 &10.29 &10.23 &10.29 &9.90 &9.83 & & &9.68 &9.68 &9.66 &10.23 &9.14 \\ + Ethylene &$^1B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.39 &7.35 &7.34 &7.29 &7.42 &7.42 &7.35 &7.36 &7.35 &7.37 &7.38$^a$&7.34 &7.17 \\ + &$^1B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.93 &7.95 &7.92 &7.92 & &8.02 &7.89 &7.92 &7.91 &7.92 &7.91$^a$&7.91 &7.69 \\ + &$^1B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &8.08 &8.01 &7.99 &7.95 &8.10 &8.08 &8.02 &8.03 &8.03 &8.04 &8.05$^a$&7.99 &7.84 \\ + &$^3B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.54 &4.62 &4.59 &4.59 &4.36 &4.46 & & &4.53 &4.53 &4.53$^a$&4.59 &4.28 \\ + &$^3B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.23 &7.26 &7.23 &7.19 &7.31 &7.29 & & &7.24 &7.25 &7.25$^a$&7.23 &7.05 \\ + &$^3B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &7.98 &7.97 &7.95 &7.91 &8.08 &8.03 & & &7.98 &7.99 &7.99$^a$&7.95 &7.80 \\ + Formaldehyde &$^1A_2 (\mathrm{V}; n \rightarrow \pi^\star)$ &3.98 &4.04 &3.92 &4.07 &3.91 &4.01 &3.97 &3.98 &3.97 &3.95 &3.96$^a$&3.92 &3.90 \\ + &$^1B_2 (\mathrm{R};n \rightarrow 3s)$ &7.23 &6.64 &6.50 &6.56 &7.19 &7.23 &7.18 &7.21 &7.18 &7.16 &7.21$^a$&6.50 &7.62 \\ + &$^1B_2 (\mathrm{R};n \rightarrow 3p)$ &8.13 &7.56 &7.53 &7.57 &8.05 &8.12 &8.08 &8.11 &8.07 &8.07 &8.11$^a$&7.53 &8.45 \\ + &$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &8.23 &8.16 &7.47 &7.52 &8.18 &8.21 &8.17 &8.21 &8.18 &8.16 &8.21$^a$&7.47 &8.61 \\ + &$^1A_2 (\mathrm{R};n \rightarrow 3p)$ &8.67 &8.04 &7.99 &8.04 &8.68 &8.65 &8.63 &8.66 &8.64 &8.61 &8.66$^a$&7.99 &9.02 \\ + &$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &9.22 &9.38 &9.17 &9.32 &9.08 &9.28 &9.20 &9.20 &9.19 &9.17 &9.18$^a$&9.17 &9.17 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.43 &9.08 &9.46 &9.54 & &9.67 &9.51 &9.51 &9.48 &9.49 &9.44$^a$&9.46 &9.05 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.58 &3.58 &3.46 &3.59 &3.54 &3.56 & & &3.57 &3.56 &3.57$^a$&3.46 &3.48 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.06 &6.27 &6.20 &6.30 &5.89 &5.97 & & &6.05 &6.05 &6.06$^a$&6.20 &5.71 \\ + &$^3B_2 (\mathrm{R};n \rightarrow 3s)$ &7.06 &6.66 &6.39 &6.44 &7.07 &7.08 & & &7.03 &7.02 &7.07$^a$&6.39 &7.44 \\ + &$^3B_2 (\mathrm{R};n \rightarrow 3p)$ &7.94 &7.52 &7.41 &7.45 &7.98 &7.94 & & &7.92 &7.90 &7.94$^a$&7.41 &8.23 \\ + &$^3A_1 (\mathrm{R};n \rightarrow 3p)$ &8.10 &7.68 &7.40 &7.44 &8.15 &8.09 & & &8.08 &8.06 &8.11$^a$&7.40 &8.46 \\ + &$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &8.42 &8.57 &8.39 &8.52 &8.36 &8.43 & & &8.41 &8.40 &8.41$^a$&8.39 &8.32 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &2.80 &2.90 &2.71 &2.97 &2.81 &2.93 &2.86 &2.86 &2.84 &2.82 &2.84$^a$&2.71 &2.77 \\ + Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.65 &5.58 &5.45 &5.69 &5.72 &5.69 &5.66 &5.67 &5.66 &5.63$^b$& &5.45 &5.75 \\ + &$^1A' (\mathrm{R};n \rightarrow 3s)$ &6.77 &6.82$^d$&6.26$^d$&6.31$^d$&6.94 &6.99 &6.83 &6.83 &6.74 &6.74 & &6.26$^d$&7.20 \\ + &$^1A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.63 &6.84$^d$&7.39$^d$&7.55$^d$& &7.55$^d$&7.44 &7.68$^d$&7.62$^d$&7.61$^b$& &7.39$^d$&7.80$^d$\\ + &$^1A' (\mathrm{R};n \rightarrow 3p)$ &7.38 &6.89$^d$&6.83$^d$&6.89$^d$& &7.78$^d$&7.65 &7.46$^d$&7.40$^d$&7.38$^b$& &6.83$^d$&8.12$^d$\\ + &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.38 &5.31 &5.15 &5.36 &5.29 &5.36 & & &5.38 &5.35$^b$& &5.15 &5.42 \\ + &$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.81 &6.07 &5.88 &5.99 &5.74 &5.77 & & &5.82 &5.80$^b$& &5.88 &5.63 \\ + Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.98 &7.97 &7.96 &7.91 &7.91 &7.84 &7.85 &7.84 &7.83 &7.84 &7.97 &7.79 \\ + Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ &6.18 &6.38 &6.37 &6.35 &6.23 &6.25 &6.25 &6.23 &6.19 &6.18 &6.18 &6.37 &6.05 \\ + &$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &6.24 &6.33 &6.34 &6.30 &6.31 &6.29 &6.29 &6.28 &6.24 &6.24 &6.24 &6.34 &6.18 \\ + &$^3A_2 (\mathrm{R};n \rightarrow 4p)$ &5.81 &5.94 &5.91 &5.91 &5.96 &5.85 & & &5.82 &5.81 &5.81 &5.91 &5.67 \\ + &$^3B_1 (\mathrm{R};n \rightarrow 4s)$ &5.88 &5.99 &5.96 &5.94 &5.98 &5.92 & & &5.88 &5.88 &5.88 &5.96 &5.81 \\ + Ketene &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.86 &4.18 &4.11 &4.17 &3.84 &3.97 &3.92 &3.90 &3.88 &3.87 & &4.11 &3.67 \\ + &$^1B_1 (\mathrm{R};n \rightarrow 3s)$ &6.01 &6.09 &6.03 &5.94 &6.08 &6.09 &5.99 &5.99 &5.96 &5.99 & &6.03 &5.87 \\ + &$^1A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.18 &7.25 &7.18 &7.09 &7.29 &7.29 &7.19 &7.20 &7.16 &7.20 & &7.18 &7.07 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.77 &4.00 &3.92 &3.98 &3.82 &3.83 & & &3.78 &3.78 & &3.92 &3.56 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.61 &5.79 &5.67 &5.72 &5.53 &5.55 & & &5.61 &5.60 & &5.67 &5.39 \\ + &$^3B_1 (\mathrm{R};n \rightarrow 3s)$ &5.79 &5.94 &5.85 &5.77 &5.91 &5.89 & & &5.76 &5.80 & &5.85 &5.67 \\ + &$^3A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.12 &7.24 &7.15 &7.06 &7.32 &7.25 & & &7.12 &7.17 & &7.15 &7.03 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &1.00 &1.28 &1.20 &1.26 &1.03 &1.13 &1.06 &1.03 &1.00 &1.00 & &1.19 &0.67 \\ + Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ &5.23 &5.38 &5.29 &5.32 &5.20 &5.28 &5.20 &5.22 &5.20 &5.19 &5.20$^a$&5.29 &5.05 \\ + &$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$ &4.65 &4.71 &4.61 &4.65 &4.62 &4.63 & & &4.61 &4.61 &4.61$^a$&4.61 &4.44 \\ + Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.96 &2.03 &1.88 &1.98 &1.80 &1.98 &1.96 &1.96 &1.96 &1.95 & &1.88 &1.72 \\ + &$^1A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$ &4.72 & & & & & & &6.02 &5.76 &5.29 & & &3.00 \\ + &$^1A' (\mathrm{R};n \rightarrow 3s/3p)$ &6.40 &5.89 &5.86 &5.84 &6.51 &6.43 &6.33 &6.38 &6.31 &6.30 & &5.86 &6.48 \\ + &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.16 &1.18 &1.03 &1.12 &0.99 &1.11 & & &1.14 &1.13 & &1.03 &0.84 \\ + &$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.60 &5.89 &5.75 &5.74 &5.04 &5.43 & & &5.51 &5.51$^b$& &5.75 &5.04 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.67 &1.73 &1.55 &1.68 &1.49 &1.68 &1.67 &1.67 &1.69 &1.66 & &1.55 &1.40 \\ + Streptocyanine &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.13 &6.99 &7.00 &7.20 &6.76 &7.24 &7.12 &7.16 &7.13 &7.11 & &7.00 &7.16 \\ + & $^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 5.47 &5.61 &5.55 &5.60 &5.40 &5.45 & & &5.48 &5.47 & &5.55 &5.33 \\ + Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &2.22 &2.30 &2.24 &2.34 &2.17 &2.29 &2.22 &2.24 &2.23 &2.21 &2.22$^a$&2.24 &2.05 \\ + &$^1B_2 (\mathrm{R};n \rightarrow 4s)$ &5.96 &5.87 &5.80 &5.82 &5.92 &5.97 &5.90 &5.94 &5.91 &5.89 &5.91$^a$&5.80 &5.94 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.38 &6.65 &6.57 &6.71 &6.48 &6.63 &6.50 &6.51 &6.48 &6.47 &6.38$^a$&6.57 &5.98 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &1.94 &1.94 &1.86 &1.94 &1.91 &1.95 & & &1.94 &1.93 &1.93$^a$&1.86 &1.77 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 3.43 &3.49 &3.45 &3.48 &3.18 &3.28 & & &3.38 &3.38 &3.39$^a$&3.45 &3.07 \\ + &$^3B_2 (\mathrm{R};n \rightarrow 4s)$ &5.72 &5.78 &5.62 &5.64 &5.71 &5.76 & & &5.72 &5.71 &5.73$^a$&5.62 &5.71 \\ + &$^1A_2 [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.95 &2.00 &1.92 &2.09 &1.92 &2.05 &1.97 &1.98 &1.97 &1.98 &1.96$^a$&1.92 &1.80 \\ + Water & $^1B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.62 &7.17 &7.18 &7.23 &7.56 &7.60 &7.60 &7.61 &7.65 &7.65 &7.62 &7.18 &7.84 \\ + & $^1A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.41 &8.92 &8.84 &8.89 &9.37 &9.36 &9.38 &9.38 &9.43 &9.42 &9.40 &8.84 &9.63 \\ + & $^1A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.99 &9.52 &9.52 &9.58 &9.92 &9.96 &9.96 &9.97 &10.00 &9.98 &9.98 &9.52 &10.22 \\ + & $^3B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.25 &6.92 &6.86 &6.91 &7.24 &7.20 & & &7.28 &7.28 &7.24 &6.86 &7.41 \\ + & $^3A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.24 &8.91 &8.72 &8.77 &9.21 &9.20 & & &9.26 &9.25 &9.23 &8.72 &9.43 \\ + & $^3A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.54 &9.30 &9.15 &9.20 &9.51 &9.49 & & &9.56 &9.54 &9.53 &9.15 &9.70 \\ + \end{tabular} \ No newline at end of file diff --git a/docs/other-examples/FCI2-Si.tex b/docs/other-examples/FCI2-Si.tex new file mode 100644 index 00000000..ce76dfc0 --- /dev/null +++ b/docs/other-examples/FCI2-Si.tex @@ -0,0 +1,277 @@ +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\ADC}[1]{ADC(#1)} +\newcommand{\AD}{ADC(2)} +\newcommand{\CCD}{CC2} +\newcommand{\CCT}{CC3} +\newcommand{\STEOM}{STEOM-CCSD} +\newcommand{\AT}{ADC(3)} +\newcommand{\CC}[1]{CC#1} +\newcommand{\CCSD}{CCSD} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CI}{CI} +\newcommand{\sCI}{sCI} +\newcommand{\exCI}{exFCI} +\newcommand{\FCI}{FCI} + +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ} +\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ} +\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ} +\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ} +\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ} +\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ} +\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z} +\newcommand{\DAVFZ}{d-\emph{aug}-cc-pV5Z} + +\newcommand{\pis}{\pi^\star} +\newcommand{\Ryd}{\mathrm{R}} +\newcommand{\Val}{\mathrm{V}} +\newcommand{\Fl}{\mathrm{F}} +\newcommand{\ra}{\rightarrow} + +\begin{tabular} + & & \multicolumn{9}{c}{aug-cc-pVTZ}\\ + Compound & State & TBE(FC) & CIS(D) & CC2 & CCSD & STEOM-CCSD & CCSDR(3) &CCSDT-3& CC3& ADC(2) \\ + Acetone &$^1A_2 (\Val; n \ra \pis)$ & 4.47 &4.51 &4.55 &4.54& 4.40 &4.48 &4.49 &4.48 &4.37 \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.46 &5.91 &5.91 &6.59& 6.62 &6.46 &6.50 &6.43 &5.87 \\ + &$^1A_2 (\mathrm{R}; n \ra 3p)$ & 7.47 &6.83 &6.84 &7.57& &7.47 &7.51 &7.45 &6.81 \\ + &$^1A_1 (\mathrm{R}; n \ra 3p)$ & 7.51 &7.04 &6.89 &7.63& 7.68 &7.52 &7.55 &7.48 &6.85 \\ + &$^1B_2 (\mathrm{R}; n \ra 3p)$ & 7.62 &6.93 &7.02 &7.72& &7.61 &7.65 &7.59 &6.99 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 4.13 &4.15 &4.16 &4.15& 4.05 & & &4.15 &4.00 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 6.25 &6.50 &6.50 &6.19& 6.05 & & &6.28 &6.37 \\ + Acrolein &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.78 &3.89 &3.85 &3.91& 3.85 &3.80 &3.78 &3.74 &3.68 \\ + &$^1A^\prime (\Val; \pi \ra \pis)$ & 6.69 &6.88 &6.80 &6.87& &6.69 &6.71 &6.65 &6.74 \\ + &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & \emph{6.72} &7.76 &6.68 &7.27& 6.98 &6.94 &6.89 &6.75 &6.59 \\ + &$^1A^\prime (\mathrm{R}; n \ra 3s)$ & 7.08 &6.92 &6.40 &7.24& 7.25 &7.12 &7.15 &7.07 &6.35 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.51 &3.56 &3.49 &3.55& 3.48 & & &3.46 &3.33 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 3.94 &4.14 &4.06 &3.88& 3.72 & & &3.94 &4.05 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 6.18 &6.42 &6.37 &6.14& 6.00 & & &6.19 &6.31 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & \emph{6.54} & &6.55 &7.09& & & &6.61 &6.47 \\ + Benzene &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.06 &5.32 &5.26 &5.20& 5.01 &5.14 &5.11 &5.09 &5.27 \\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.45 &6.61 &6.48 &6.50& 6.51 &6.47 &6.45 &6.44 &6.45 \\ + &$^1E_{1g} (\mathrm{R}; \pi \ra 3s)$ & 6.52 &6.57 &6.47 &6.58& 6.65 &6.54 &6.54 &6.52 &6.52 \\ + &$^1A_{2u} (\mathrm{R}; \pi \ra 3p)$ & 7.08 &7.08 &7.00 &7.12& 7.17 &7.10 &7.09 &7.08 &7.06 \\ + &$^1E_{2u} (\mathrm{R}; \pi \ra 3p)$ & 7.15 &7.14 &7.06 &7.20& &7.17 &7.16 &7.15 &7.12 \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.16 &4.47 &4.37 &4.00& & & &4.18 &4.37 \\ + &$^3E_{1u}(\Val; \pi \ra \pis)$ & 4.85 &5.12 &5.08 &4.93& 4.88 & & &4.86 &5.07 \\ + &$^3B_{2u} (\Val; \pi \ra \pis)$ & 5.81 &5.95 &5.89 &5.77& 5.78 & & &5.81 &5.87 \\ + Butadiene &$^1B_u (\Val; \pi \ra \pis)$ & 6.22 &6.24 &6.16 &6.35& 6.33 &6.21 &6.24 &6.22 &6.12 \\ + &$^1B_g (\mathrm{R}; \pi \ra 3s)$ & 6.33 &6.34 &6.26 &6.40& 6.38 &6.33 &6.34 &6.33 &6.31 \\ + &$^1A_g (\Val; \pi \ra \pis)$ & 6.50 &7.35 &7.09 &7.12& &6.86 &6.76 &6.67 &7.14 \\ + &$^1A_u (\mathrm{R}; \pi \ra 3p)$ & 6.64 &6.65 &6.57 &6.71& 6.69 &6.65 &6.66 &6.64 &6.63 \\ + &$^1A_u (\mathrm{R}; \pi \ra 3p)$ & 6.80 &6.78 &6.70 &6.87& 6.92 &6.80 &6.81 &6.80 &6.76 \\ + &$^1B_u (\mathrm{R}; \pi \ra 3p)$ & 7.68 &7.71 &7.63 &7.76& 7.76 &7.68 & &7.68 &7.48 \\ + &$^3B_u (\Val; \pi \ra \pis)$ & 3.36 &3.55 &3.45 &3.29& 3.17 & & &3.36 &3.46 \\ + &$^3A_g (\Val; \pi \ra \pis)$ & 5.20 &5.33 &5.30 &5.17& 5.03 & & &5.20 &5.27 \\ + &$^3B_g (\mathrm{R}; \pi \ra 3s)$ & 6.29 &6.31 &6.21 &6.33& 6.42 & & &6.28 &6.27 \\ + Cyanoacetylene &$^1\Sigma^- (\Val; \pi \ra \pis)$ & 5.80 &6.14 &6.03 &5.88& 5.87 &5.84 &5.81 &5.80 &5.99 \\ + &$^1\Delta (\Val; \pi \ra \pis)$ & 6.07 &6.41 &6.30 &6.15& 6.20 &6.11 &6.09 &6.08 &6.25 \\ + &$^3\Sigma^+ (\Val; \pi \ra \pis)$ & 4.44 &4.89 &4.80 &4.38& 4.35 & & &4.45 &4.77 \\ + &$^3\Delta (\Val; \pi \ra \pis)$ & 5.21 &5.60 &5.50 &5.24& 5.22 & & &5.22 &5.46 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\Val; \pi \ra \pis)$ & 3.54 &3.83 &3.79 &3.58& 3.52 &3.58 &3.54 &3.54 &3.63 \\ + Cyanoformaldehyde &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.81 &3.98 &3.97 &3.94& 3.80 &3.87 &3.86 &3.83 &3.83 \\ + &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 6.46 &7.10 &6.74 &6.67& 6.56 &6.50 &6.47 &6.42 &6.73 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.44 &3.54 &3.51 &3.49& 3.42 & & &3.46 &3.37 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 5.01 &5.43 &5.34 &4.97& 4.89 & & &5.01 &5.27 \\ + Cyanogen & $^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 6.39 &6.85 &6.72 &6.50& 6.46 &6.44 &6.40 &6.39 &6.67 \\ + & $^1\Delta_u (\Val; \pi \ra \pis)$ & 6.66 &7.15 &7.02 &6.78& 6.80 &6.72 &6.68 &6.66 &6.95 \\ + & $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.91 &5.44 &5.35 &4.84& 4.81 & & &4.90 &5.31 \\ + & $^1\Sigma_u^- [\mathrm{F}] (\Val; \pi \ra \pis)$ & 5.05 &5.61 &5.48 &5.13& 5.07 &5.14 &5.06 &5.06 &5.39 \\ + Cyclopentadiene &$^1B_2 (\Val; \pi \ra \pis)$ & 5.56 &5.62 &5.52 &5.67& 5.59 &5.53 &5.56 &5.54 &5.49 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.78 &5.75 &5.66 &5.83& 5.80 &5.78 &5.78 &5.77 &5.71 \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.41 &6.33 &6.26 &6.45& 6.44 &6.41 &6.41 &6.40 &6.31 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.46 &6.37 &6.30 &6.50& 6.60 &6.46 &6.46 &6.45 &6.35 \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 6.56 &6.50 &6.42 &6.61& 6.65 &6.57 &6.56 &6.56 &6.48 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & \emph{6.52} &7.63 &6.86 &6.96& &6.71 &6.66 &6.57 &6.91 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 3.31 &3.52 &3.42 &3.24& 3.11 & & &3.32 &3.42 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.11 &5.30 &5.36 &5.09& 4.79 & & &5.12 &5.23 \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.73 &5.73 &5.62 &5.78& 5.86 & & &5.73 &5.67 \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.36 &6.31 &6.22 &6.40& 6.47 & & &6.36 &6.27 \\ + Cyclopropenone &$^1B_1 (\Val; n \ra \pis)$ & 4.26 &4.27 &4.01 &4.53& 4.18 &4.28 &4.31 &4.21 &3.88 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.55 &5.65 &5.65 &5.40& &5.59 &5.59 &5.57 &5.47 \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.34 &6.32 &5.84 &6.44& 6.36 &6.35 &6.38 &6.32 &5.79 \\ + &$^1B_2 (\Val; \pi \ra \pis$) & 6.54 &6.60 &6.46 &6.82& &6.59 &6.61 &6.54 &6.33 \\ + &$^1B_2 (\mathrm{R}; n \ra 3p)$ & 6.98 &6.48 &6.56 &7.09& 7.07 &6.98 & &6.96 &6.43 \\ + &$^1A_1 (\mathrm{R}; n \ra 3p)$ & 7.02 &6.54 &6.47 &7.12& &7.02 &7.06 &7.00 &6.41 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 8.28 &8.22 &8.28 &8.35& 8.19 &8.29 & &8.28 &8.10 \\ + &$^3B_1 (\Val; n \ra \pis)$ & 3.93 &4.15 &3.73 &4.18& 4.13 & & &3.91 &3.62 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.88 &5.26 &4.99 &4.91& 4.88 & & &4.89 &4.90 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 5.35 &5.96 &5.45 &5.40& 5.01 & & &5.37 &5.28 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 6.79 &6.97 &7.02 &6.76& 6.39 & & &6.83 &6.84 \\ + Cyclopropenethione &$^1A_2 (\Val; n \ra \pis)$ & 3.41 &3.45 &3.53 &3.51& 3.34 &3.43 &3.46 &3.43 &3.38 \\ + &$^1B_1 (\Val; n \ra \pis)$ & 3.45 &3.56 &3.50 &3.84& &3.51 &3.56 &3.43 &3.37 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 4.60 &5.06 &4.91 &4.98& &4.69 &4.73 &4.64 &4.72 \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ & 5.34 &5.24 &5.22 &5.41& 5.45 &5.34 &5.38 &5.34 &5.17 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.47 &5.59 &5.55& &5.48 &5.52 &5.49 &5.36 \\ + &$^1B_2 (\mathrm{R}; n \ra 3p)$ & 5.92 &5.93 &5.82 &6.03& 6.05 &5.93 &5.97 &5.93 &5.77 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 3.28 &3.34 &3.37 &3.34& 3.23 & & &3.30 &3.23 \\ + &$^3B_1 (\Val; n \ra \pis)$ & 3.32 &3.55 &3.38 &3.69& 3.55 & & &3.31 &3.26 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.01 &4.62 &4.24 &4.16& 4.05 & & &4.02 &4.12 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.01 &4.12 &4.16 &3.97& 3.87 & & &4.03 &4.04 \\ + Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 5.33 &5.62 &5.51 &5.41& 5.37 &5.37 &5.35 &5.34 &5.49 \\ + &$^1\Delta_u (\Val; \pi \ra \pis)$ & 5.61 &5.86 &5.76 &5.67& 5.64 &5.64 &5.62 &5.61 &5.72 \\ + &$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.10 &4.48 &4.39 &4.01& 4.05 & & &4.08 &4.37 \\ + &$^3\Delta_u (\Val; \pi \ra \pis)$ & 4.78 &5.14 &5.03 &4.82& 4.87 & & &4.80 &5.01 \\ + Furan &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.09 &6.16 &6.06 &6.17& 6.15 &6.10 &6.09 &6.08 &6.12 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 6.37 &6.59 &6.45 &6.51& 6.45 &6.38 &6.37 &6.34 &6.47 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.56 &7.01 &6.77 &6.85& &6.68 &6.65 &6.58 &6.76 \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.64 &6.67 &6.59 &6.71& 6.70 &6.65 &6.64 &6.63 &6.64 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.81 &6.84 &6.75 &6.89& 6.93 &6.82 &6.81 &6.80 &6.82 \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 7.24 &7.34 &7.25 &7.32& 7.35 &7.25 & &7.23 &7.29 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.20 &4.51 &4.43 &4.15& 4.17 & & &4.22 &4.41 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.69 &5.66 &5.47& 5.61 & & &5.48 &5.59 \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.02 &6.13 &6.01 &6.11& 6.20 & & &6.02 &6.08 \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.59 &6.64 &6.55 &6.66& 6.73 & & &6.59 &6.61 \\ + Glyoxal &$^1A_u (\Val; n \ra \pis)$ & 2.88 &3.01 &2.91 &3.01& 2.86 &2.92 &2.91 &2.88 &2.83 \\ + &$^1B_g (\Val; n \ra \pis)$ & 4.24 &4.46 &4.44 &4.42& 4.32 &4.32 &4.30 &4.27 &4.27 \\ + &$^1A_g (\Val; n,n \ra \pis,\pis)$ & 5.61 & & & & & &7.26 &6.76 & \\ + &$^1B_g (\Val; n \ra \pis)$ & 6.57 &7.01 &6.51 &7.12& &6.75 &6.73 &6.58 &6.50 \\ + &$^1B_u (\mathrm{R}; n \ra 3p)$ & 7.71 &7.25 &7.16 &7.84& 7.94 &7.71 &7.74 &7.67 &7.18 \\ + &$^3A_u (\Val; n \ra \pis)$ & 2.49 &2.59 &2.47 &2.56& 2.44 & & &2.49 &2.39 \\ + &$^3B_g (\Val; n \ra \pis)$ & 3.89 &4.00 &3.96 &3.96& 3.88 & & &3.90 &3.82 \\ + &$^3B_u (\Val; \pi \ra \pis)$ & 5.15 &5.47 &5.42 &5.10& 4.92 & & &5.17 &5.33 \\ + &$^3A_g (\Val; \pi \ra \pis)$ & 6.30 &6.54 &6.56 &6.23& 6.13 & & &6.30 &6.45 \\ + Imidazole &$^1A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & 5.71 &5.81 &5.69 &5.80& 5.91 &5.73 &5.72 &5.71 &5.75 \\ + &$^1A^\prime (\Val; \pi \ra \pis)$ & 6.41 &6.73 &6.51 &6.59& 6.76 &6.47 &6.46 &6.41 &6.50 \\ + &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 6.50 &6.52 &6.47 &6.58& 6.66 &6.53 &6.51 &6.50 &6.51 \\ + &$^1A^\prime (\mathrm{R}; \pi \ra 3p)$ & \emph{6.83} &7.40 &6.41 &7.02& 6.92 &6.93 &6.91 &6.87 & \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 4.73 &5.04 &4.94 &4.68& 4.66 & & &4.75 &4.92 \\ + &$^3A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & 5.66 &5.80 &5.66 &5.77& 5.87 & & &5.67 &5.72 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 5.74 &6.06 &5.94 &5.77& 5.60 & & &5.74 &5.93 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 6.31 &6.47 &6.36 &6.40& 6.28 & & &6.33 &6.31 \\ + Isobutene &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 6.46 &6.46 &6.37 &6.54& 6.59 &6.46 &6.47 &6.45 &6.43 \\ + &$^1A_1 (\mathrm{R}; \pi \ra 3p)$ & 7.01 &7.01 &6.95 &7.09& 7.11 &7.00 &7.01 &7.00 &6.97 \\ + &$^3A_1 (\Val; (\pi \ra \pis)$ & 4.53 &4.68 &4.62 &4.48& 4.22 & & &4.53 &4.62 \\ + Methylenecyclopropene& $^1B_2 (\Val; \pi \ra \pis)$ & 4.28 &4.72 &4.51 &4.58& 4.76 &4.35 &4.38 &4.31 &4.46 \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 5.44 &5.43 &5.35 &5.48& 5.45 &5.44 &5.45 &5.44 &5.38 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 5.96 &5.94 &5.85 &6.00& 6.01 &5.96 &5.97 &5.95 &5.87 \\ + &$^1A_1(\Val; \pi \ra \pis)$ & \emph{6.12} &6.14 &6.09 &6.18& 6.21 &6.12 &6.14 &6.13 &6.09 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 3.49 &3.94 &3.64 &3.57& 3.67 & & &3.50 &3.61 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.74 &4.86 &4.81 &4.69& 4.78 & & &4.74 &4.80 \\ + Propynal & $^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.80 &3.95 &3.96 &3.84& 3.82 &3.86 &3.85 &3.82 &3.78 \\ + &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 5.54 &5.95 &5.71 &5.69& 5.72 &5.57 &5.55 &5.51 &5.73 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.47 &3.55 &3.53 &3.53& 3.40 & & &3.49 &3.38 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 4.47 &4.81 &4.71 &4.40& 4.38 & & &4.43 &4.67 \\ + Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 4.15 &4.37 &4.14 &4.32& 4.10 &4.21 &4.20 &4.14 &4.17 \\ + &$^1A_{u} (\Val; n \ra \pis)$ & 4.98 &4.91 &4.86 &5.23& 5.04 &5.04 &5.06 &4.97 &4.88 \\ + &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.02 &5.26 &5.14 &5.15& 4.83 &5.09 &5.06 &5.03 &5.17 \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & 5.71 &6.22 &5.86 &6.00& 5.71 &5.84 &5.80 &5.71 &5.87 \\ + &$^1A_{g} (\mathrm{R}; n \ra 3s)$ & 6.65 &6.20 &6.20 &6.83& 6.86 &6.71 &6.74 &6.66 &6.30 \\ + &$^1B_{1g} (\Val; n \ra \pis)$ & 6.74 &7.31 &6.67 &7.14& 7.33 &6.85 &6.87 &6.73 &6.67 \\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.88 &7.13 &6.89 &6.96& &6.90 &6.88 &6.86 &6.88 \\ + &$^1B_{1g} (\mathrm{R}; \pi \ra 3s)$ & 7.21 &7.31 &7.21 &7.26& &7.22 &7.21 &7.20 &7.27 \\ + &$^1B_{2u} (\mathrm{R}; n \ra 3p)$ & 7.24 &7.30 &6.74 &7.44& 7.49 &7.31 &7.35 &7.25 & \\ + &$^1B_{1u} (\mathrm{R}; n \ra 3p)$ & 7.44 &7.19 &7.03 &7.60& &7.50 &7.52 &7.45 & \\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ & \emph{7.98} &7.85 &7.87 &8.20& &7.98 &8.02 &7.94 & \\ + &$^3B_{3u} (\Val; n \ra \pis)$ & 3.59 &3.84 &3.60 &3.70& 3.48 & & &3.59 &3.62 \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.35 &4.76 &4.60 &4.19& 3.93 & & &4.39 &4.57 \\ + &$^3B_{2u} (\Val; (\pi \ra \pis)$ & 4.39 &4.67 &4.57 &4.40& 4.32 & & &4.40 &4.59 \\ + &$^3A_{u} (\Val; n \ra \pis)$ & 4.93 &4.93 &4.82 &5.16& 4.97 & & &4.93 &4.84 \\ + &$^3B_{2g} (\Val; n \ra \pis)$ & 5.08 &5.41 &5.17 &5.21& 4.89 & & &5.08 & \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.28 &5.59 &5.59 &5.35& 5.21 & & &5.29 & \\ + Pyridazine &$^1B_1 (\Val; n \ra \pis)$ & 3.83 &4.12 &3.78 &4.03& 3.76 &3.91 &3.89 &3.83 &3.79 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 4.37 &4.84 &4.26 &4.65& 4.44 &4.46 &4.47 &4.37 &4.27 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 5.26 &5.51 &5.43 &5.43& &5.36 &5.32 &5.29 &5.44 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.72 &5.62 &5.79 &6.01& 5.76 &5.84 &5.82 &5.74 &5.81 \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.17 &5.83 &5.59 &6.42& 6.45 &6.27 &6.31 &6.17 &5.69 \\ + &$^1B_1 (\Val; n \ra \pis)$ & 6.37 &6.39 &6.33 &6.67& 6.47 &6.46 &6.47 &6.37 &6.35 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 6.75 & &6.86 &6.88& &6.81 &6.77 &6.74 &6.85 \\ + &$^3B_1 (\Val; n \ra \pis)$ & 3.19 &3.50 &3.18 &3.30& 3.06 & & &3.19 &3.19 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 4.11 &4.64 &4.01 &4.31& 4.13 & & &4.11 &4.02 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & \emph{4.34} &4.75 &4.61 &4.17& 3.89 & & &4.38 &4.60 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.82 &5.18 &5.07 &4.86& 4.78 & & &4.83 &5.06 \\ + Pyridine &$^1B_1 (\Val; n \ra \pis)$ & 4.95 &5.22 &4.99 &5.17& 4.94 &5.04 &5.03 &4.96 &4.98 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 5.14 &5.40 &5.32 &5.29& 5.03 &5.23 &5.20 &5.17 &5.33 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.40 &5.33 &5.28 &5.64& 5.45 &5.46 &5.48 &5.40 &5.27 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.62 &6.84 &6.24 &6.96& 6.98 &6.67 &6.65 &6.63 &6.31 \\ + &$^1A_1 (\mathrm{R}; n \ra 3s)$ & 6.76 &6.38 &6.68 &6.71& &6.83 &6.86 &6.76 &6.65 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.82 &6.88 &6.79 &6.87& 6.94 &6.83 &6.83 &6.81 &6.83 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & \emph{7.40} &7.56 &7.37 &7.55& &7.40 & &7.38 &6.87 \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 7.38 &7.42 &7.34 &7.43& 7.49 &7.40 &7.40 &7.38 &7.38 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 7.39 &7.56 &7.45 &7.59& &7.44 &7.47 &7.39 &7.48 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.30 &4.66 &4.53 &4.15& 3.93 & & &4.33 &4.53 \\ + &$^3B_1 (\Val; n \ra \pis)$ & 4.46 &4.72 &4.48 &4.59& 4.41 & & &4.46 &4.47 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.79 &5.08 &4.98 &4.83& 4.78 & & &4.79 &4.98 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.04 &5.33 &5.29 &5.11& 5.03 & & &5.05 &5.28 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 5.36 &5.36 &5.24 &5.58& 5.39 & & &5.35 &5.23 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 6.24 &6.40 &6.39 &6.26& 6.25 & & &6.25 &6.35 \\ + Pyrimidine &$^1B_1 (\Val; n \ra \pis)$ & 4.44 &4.57 &4.41 &4.66& 4.36 &4.51 &4.51 &4.44 &4.37 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 4.85 &4.97 &4.77 &5.07& 4.81 &4.92 &4.94 &4.86 &4.73 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 5.38 &5.58 &5.54 &5.53& 5.15 &5.47 &5.44 &5.41 &5.52 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.92 &6.06 &5.96 &6.20& 5.91 &6.03 &6.02 &5.93 &5.93 \\ + &$^1B_1 (\Val; n \ra \pis)$ & 6.26 &7.22 &6.25 &6.54& 6.26 &6.34 &6.36 &6.26 &6.22 \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.70 &6.23 &6.20 &6.88& 6.90 &6.77 &6.81 &6.72 &6.25 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.88 &7.07 &6.84 &6.97& &6.91 &6.89 &6.87 &6.83 \\ + &$^3B_1 (\Val; n \ra \pis)$ & 4.09 &4.31 &4.07 &4.25& 4.02 & & &4.10 &4.05 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & \emph{4.51} &4.91 &4.77 &4.39& 4.11 & & &4.55 &4.76 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 4.66 &5.01 &4.60 &4.83& 4.63 & & &4.66 &4.58 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.96 &5.23 &5.17 &4.99& 4.88 & & &4.96 &5.14 \\ + Pyrrole &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.24 &5.34 &5.23 &5.34& 5.36 &5.28 &5.26 &5.24 &5.30 \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.00 &6.04 &5.91 &6.04& 6.08 &6.01 &6.00 &5.98 &5.94 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.00 &6.04 &5.96 &6.09& 6.15 &6.04 &6.03 &6.01 &6.03 \\ + &$^1B_2 (\Val; (\pi \ra \pis)$ & 6.26 &6.62 &6.30 &6.35& 6.44 &6.28 &6.27 &6.25 &6.35 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.30 &6.64 &6.47 &6.51& &6.39 &6.36 &6.32 &6.47 \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 6.83 &7.00 &6.89 &6.93& &6.85 &6.85 &6.83 &6.91 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.51 &4.81 &4.72 &4.45& 4.15 & & &4.53 &4.71 \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.21 &5.33 &5.20 &5.30& 5.41 & & &5.21 &5.27 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.45 &5.70 &5.66 &5.49& 5.12 & & &5.46 &5.62 \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 5.91 &6.01 &5.86 &5.97& 6.06 & & &5.92 &5.89 \\ + Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 2.47 &2.67 &2.38 &2.64& 2.36 &2.54 &2.52 &2.46 &2.42 \\ + &$^1A_{u} (\Val; n \ra \pis)$ & 3.69 &3.93 &3.53 &3.96& 3.73 &3.77 &3.78 &3.67 &3.58 \\ + &$^1A_{g} (\Val; n,n \ra \pis, \pis)$ & \emph{4.61} & & & & & &6.77 &6.21 & \\ + &$^1B_{1g} (\Val; n \ra \pis)$ & 4.93 &5.58 &5.02 &5.26& 4.90 &5.09 &5.03 &4.91 &5.04 \\ + &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.21 &5.40 &5.31 &5.37& 4.92 &5.31 &5.26 &5.23 &5.31 \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & 5.45 &6.09 &5.64 &5.84& 5.49 &5.64 &5.57 &5.46 &5.68 \\ + &$^1A_{u} (\Val; n \ra \pis)$ & 5.53 &5.64 &5.56 &5.77& 5.50 &5.63 & &5.52 &5.59 \\ + &$^1B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{6.15} & & & & & & &7.62 & \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & 6.12 &6.08 &6.18 &6.66& &6.34 &6.32 &6.13 &6.21 \\ + &$^1B_{1g} (\Val; n \ra \pis)$ & 6.91 &6.39 &6.95 &7.32& &7.04 &7.05 &6.92 &6.97 \\ + &$^3B_{3u} (\Val; n \ra \pis)$ & 1.85 &2.13 &1.81 &1.96& 1.70 & & &1.85 &1.85 \\ + &$^3A_{u} (\Val; n \ra \pis)$ & 3.45 &4.00 &3.31 &3.66& 3.47 & & &3.44 &3.35 \\ + &$^3B_{1g} (\Val; n \ra \pis)$ & 4.20 &4.46 &4.27 &4.31& 3.96 & & &4.20 &4.27 \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & \emph{4.49} &4.96 &4.81 &4.27& 3.90 & & &4.54 &4.80 \\ + &$^3B_{2u} (\Val; \pi \ra \pis)$ & 4.52 &4.87 &4.77 &4.53& 4.43 & & &4.52 &4.76 \\ + &$^3B_{2g} (\Val; n \ra \pis)$ & 5.04 &5.47 &5.15 &5.23& 4.91 & & &5.05 &5.16 \\ + &$^3A_{u} (\Val; n \ra \pis)$ & 5.11 &5.74 &5.13 &5.28& 5.04 & & &5.11 &5.16 \\ + &$^3B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{5.51} & & & & & & &7.35 & \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.42 &5.74 &5.70 &5.52& 5.43 & & &5.42 &5.67 \\ + Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & 2.53 &2.55 &2.63 &2.63& 2.47 &2.55 &2.57 &2.55 &2.47 \\ + &$^1B_2 (\mathrm{R}; n \ra 4s)$ & 5.56 &5.59 &5.50 &5.67& 5.72 &5.57 &5.61 &5.55 &5.47 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 5.88 &6.01 &6.09 &6.01& &5.90 &5.93 &5.90 &5.87 \\ + &$^1B_2 (\mathrm{R}; n \ra 4p)$ & 6.51 &6.54 &6.44 &6.59& 6.62 &6.52 &6.54 &6.51 &6.43 \\ + &$^1A_1 (\mathrm{R}; n \ra 4p)$ & 6.61 &6.52 &6.53 &6.71& 6.76 &6.62 &6.66 &6.61 &6.48 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 2.33 &2.30 &2.33 &2.35& 2.25 & & &2.34 &2.20 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 3.45 &3.60 &3.59 &3.66& 3.22 & & &3.46 &3.52 \\ + Thiophene &$^1A_1 (\Val; \pi \ra \pis)$ & 5.64 &5.77 &5.75 &5.78& &5.69 &5.69 &5.65 &5.72 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 5.98 &6.24 &6.07 &6.12& &6.00 &5.99 &5.96 &6.07 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.14 &6.18 &6.07 &6.22& 6.18 &6.17 &6.15 &6.14 &6.15 \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.14 &6.44 &6.15 &6.31& 6.23 &6.20 &6.18 &6.14 &6.24 \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.21 &6.42 &6.35 &6.32& 6.16 &6.28 &6.28 &6.25 &6.35 \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 6.49 &6.49 &6.48 &6.56& 6.52 &6.52 &6.52 &6.50 &6.51 \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 7.29 &7.37 &7.26 &7.38& 7.35 &7.33 &7.31 &7.29 &7.34 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & \emph{7.31} &7.68 &7.48 &7.57& &7.46 &7.42 &7.35 &7.51 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 3.92 &4.22 &4.12 &3.85& 3.70 & & &3.94 &4.11 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.76 &5.02 &4.91 &4.77& 4.71 & & &4.77 &4.86 \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 5.93 &6.28 &6.00 &6.12& 6.16 & & &5.95 &6.09 \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.08 &6.17 &6.03 &6.16& 6.24 & & &6.09 &6.11 \\ + Thiopropynal &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 2.03 &2.14 &2.20 &2.15& 2.06 &2.07 &2.08 &2.05 &2.08 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 1.80 &1.83 &1.84 &1.83& 1.79 & & &1.81 &1.74 \\ + Triazine &$^1A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.72 &4.59 &4.64 &4.92& 4.62 &4.77 &4.80 &4.73 &4.58 \\ + &$^1A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.75 &4.86 &4.75 &4.99& 4.76 &4.82 &4.82 &4.74 &4.69 \\ + &$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 4.78 &4.84 &4.72 &4.99& 4.74 &4.84 &4.86 &4.78 &4.66 \\ + &$^1A_2^\prime (\Val; \pi \ra \pis)$ & 5.75 &5.83 &5.89 &5.91& 5.45 &5.85 &5.82 &5.78 &5.83 \\ + &$^1A_1^\prime (\Val; \pi \ra \pis)$ & 7.24 &7.39 &7.32 &7.34& &7.28 &7.27 &7.24 &7.18 \\ + &$^1E^\prime (\mathrm{R}; n \ra 3s)$ & 7.32 &7.83 &6.87 &7.45& &7.37 &7.41 &7.35 &6.89 \\ + &$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 7.78 & &7.71 &8.13& &7.96 & &7.79 & \\ + &$^1E^\prime (\Val; \pi \ra \pis)$ & 7.94 &7.84 &7.63 &8.14& &7.95 & &7.92 &7.65 \\ + &$^3A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.33 &4.52 &4.32 &4.51& 4.32 & & &4.33 &4.29 \\ + &$^3E^{\prime\prime} (\Val; n \ra \pis)$ & 4.51 &4.71 &4.46 &4.67& 4.47 & & &4.51 &4.42 \\ + &$^3A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.73 &4.65 &4.65 &4.91& 4.43 & & &4.75 &4.59 \\ + &$^3A_1^\prime (\Val; \pi \ra \pis)$ & 4.85 &5.27 &5.12 &4.74& 4.69 & & &4.88 &5.10 \\ + &$^3E^\prime (\Val; \pi \ra \pis)$ & 5.59 &5.91 &5.88 &5.70& 5.61 & & &5.61 &5.82 \\ + &$^3A_2^\prime (\Val; (\pi \ra \pis)$ & 6.62 &6.71 &6.76 &6.59& 6.60 & & &6.63 &6.63 \\ + \end{tabular} \ No newline at end of file diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index d489a402..86882ecb 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index 8f185ca0..0f970da8 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index 02486675..3c143c91 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 36f6cf63..5b44ab2a 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 281ee4b3..a328fe32 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index ff711931..d0d9af62 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 40206c29..4b25fdc8 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat index 777d8ba3..327b2b71 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index 7d5339b6..ee084e5d 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index e8c91d50..24eac7f7 100644 --- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 1a6f42f8..927c46a6 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat index 1cd64d29..6bf12a81 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index f99d1d6a..dc2e97b7 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index fe7b4807..3742696b 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index 788ba211..45667468 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 1bae63ef..00000000 --- a/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index b332c8b7..8214be57 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Acetaldehyde # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index eb21c612..ca68a4eb 100644 --- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat index 257d0555..08ce115d 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 657165cc..b1c015d8 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE_CBS.dat b/static/data/abs/acetaldehyde_TBE_CBS.dat index 83b94082..28abab5f 100644 --- a/static/data/abs/acetaldehyde_TBE_CBS.dat +++ b/static/data/abs/acetaldehyde_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat index 3a5e858c..64b70496 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat index dcd3ae27..fe1e2d0e 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat index 178bd8ac..01a7c1b3 100644 --- a/static/data/abs/acetaldehyde_exp.dat +++ b/static/data/abs/acetaldehyde_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat index bfb0b5ce..aeae1cd5 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat index b9f985f1..2559530a 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat index 54539e40..2cf691ef 100644 --- a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat index 4fbaa412..4a100e2a 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat index 1ddc6abe..581df4a1 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.60 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat index f0cb1535..96950526 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat index 57234ab5..73a7e486 100644 --- a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.61 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CC3_6-31+G(d).dat b/static/data/abs/acetone_CC3_6-31+G(d).dat index 2c649b56..0c631b03 100644 --- a/static/data/abs/acetone_CC3_6-31+G(d).dat +++ b/static/data/abs/acetone_CC3_6-31+G(d).dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat index 042236d4..f1f3d067 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat index 4ae65375..35a9fb54 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat index 9a8d1ce1..33972946 100644 --- a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false diff --git a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat index b72f1ade..5e5dc61e 100644 --- a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false diff --git a/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat index 693cf3ba..69ebfd2c 100644 --- a/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false diff --git a/static/data/abs/acetone_CCSDT_6-31+G(d).dat b/static/data/abs/acetone_CCSDT_6-31+G(d).dat index 36c80b03..e0ce2f37 100644 --- a/static/data/abs/acetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDT_6-31+G(d).dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat index 80a146ad..4669b5d4 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.55 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat index a261fd28..5f542ce1 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.58 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false diff --git a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat index 2b58dad6..9bbe9aef 100644 --- a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat index c1f2eab6..195611f2 100644 --- a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat index 18f399b2..a9cf5ffe 100644 --- a/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.65 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.75 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.75 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat index 5abf612d..18e71f93 100644 --- a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat index 1e132f5a..6ec05c6f 100644 --- a/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false diff --git a/static/data/abs/acetone_TBE_CBS.dat b/static/data/abs/acetone_TBE_CBS.dat index ed72c434..70f70e05 100644 --- a/static/data/abs/acetone_TBE_CBS.dat +++ b/static/data/abs/acetone_TBE_CBS.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false diff --git a/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index e019217b..00000000 --- a/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat index a856fd79..81d93a6f 100644 --- a/static/data/abs/acetone_exp.dat +++ b/static/data/abs/acetone_exp.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.45 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false diff --git a/static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index f57aa8d3..00000000 --- a/static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index bc68d322..fee63872 100644 --- a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Acetylene # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index 4e2f8f53..68e3fb25 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index da6c2644..0cf70c6b 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat index e9bc8d26..4f303adf 100644 --- a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat index cfc3b65d..625cd42a 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat index 17291c7c..e619d710 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat index da7bbaaa..bb1cd7c8 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat index 96bae54b..9961e673 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d).dat b/static/data/abs/acrolein_CC3_6-31+G(d).dat index 9fc40159..aa2e4d83 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat index 7afa0b97..fac62405 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat index ef0d9d51..f277a214 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index f32d65f9..92982751 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 4ebffb28..8c19ef35 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat index 86b2acdb..90c7d72b 100644 --- a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat index 01cb4a98..19030cfa 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.00 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat index edc43fe3..7349eb02 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 7b3fed13..85a3c8e6 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index 03e8fd69..fb5c7a77 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -2,16 +2,16 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d).dat b/static/data/abs/acrolein_FCI_6-31+G(d).dat index c029d7a1..d10a116e 100644 --- a/static/data/abs/acrolein_FCI_6-31+G(d).dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat index 2319c722..db3cd6e5 100644 --- a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.76 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 7.16 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index d10019ae..572d1780 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,15 +2,15 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false diff --git a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat index a653b162..1dac69bb 100644 --- a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true diff --git a/static/data/abs/acrolein_TBE_CBS.dat b/static/data/abs/acrolein_TBE_CBS.dat index 806b2702..458262d4 100644 --- a/static/data/abs/acrolein_TBE_CBS.dat +++ b/static/data/abs/acrolein_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true diff --git a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 81fc03ed..00000000 --- a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/acrolein_exp.dat b/static/data/abs/acrolein_exp.dat index 228ee5bc..dabf6b23 100644 --- a/static/data/abs/acrolein_exp.dat +++ b/static/data/abs/acrolein_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false diff --git a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 8778e0a0..00000000 --- a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat index e48251be..a15a4517 100644 --- a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Ammonia # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index 6662ab53..d8f45c43 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index 57411ef2..495640c0 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat index dbdcc75e..fcc29b14 100644 --- a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat index e9fcc8a0..3cd74c23 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat index cd46eff2..95878a86 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat index 52361751..4db99898 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat index 507c7e2e..31d326a3 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index 74dd78e3..99ca5fa9 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index 87ebae21..670134c4 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index b4f9c033..95df9ff2 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index 6a074eaa..aac70e19 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index 98e3522b..509b22e8 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 065753bb..00000000 --- a/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat index a323cb30..4c19cec1 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat index 17b2282a..12dfa095 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat index 0a8b9c94..694781a4 100644 --- a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat index 4008f4cd..61227066 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat index 4f2124ff..0bcf0e22 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat index 307de166..4a333863 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat index e4c55cce..aa4e944d 100644 --- a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat index 7997160e..457c20d5 100644 --- a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/butadiene_CC3_6-31+G(d).dat b/static/data/abs/butadiene_CC3_6-31+G(d).dat index b40bbdd4..d6e90fb7 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d).dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat index c5aff3a2..6646faac 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat index 07c3a79f..67e9b456 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat index 69de39c6..7f7521a8 100644 --- a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,4 +13,4 @@ 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat index 2c66dd2f..0fe320e8 100644 --- a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat index ba313dbd..55d4b0c6 100644 --- a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat @@ -13,4 +13,4 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat index f3247be2..943e9c3c 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat index 8cda817f..a4d6fcb9 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index 9041274b..a8524e06 100644 --- a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat index 0edc3547..0a2b160c 100644 --- a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat index cdeb1988..df9c6a19 100644 --- a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false diff --git a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 938f95dc..d09ea711 100644 --- a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false diff --git a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat index 02e54df5..15d2b762 100644 --- a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false diff --git a/static/data/abs/butadiene_TBE_CBS.dat b/static/data/abs/butadiene_TBE_CBS.dat index 62f46a61..db5205b7 100644 --- a/static/data/abs/butadiene_TBE_CBS.dat +++ b/static/data/abs/butadiene_TBE_CBS.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false diff --git a/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index d11aaad6..00000000 --- a/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/butadiene_exp.dat b/static/data/abs/butadiene_exp.dat index a2130eb9..e81dbb54 100644 --- a/static/data/abs/butadiene_exp.dat +++ b/static/data/abs/butadiene_exp.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index c8b16658..65308377 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index 2d7e135a..e90b2a7a 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index 4bd2de87..608bbeac 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat index 3b4aff8e..74b5c8c8 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index ccdae0cc..df2757e0 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index b0b0b3d2..b37d3ff1 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index 2158248a..9d747019 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -13,4 +13,4 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.73 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index af93045a..388aa53e 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -13,4 +13,4 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat index ba604a8a..642eab5a 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat index cd6987cc..4ce8fb52 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index c7f00623..dbeaae7c 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index 4d39dc70..0a383d86 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index 897fd7cb..7695cf06 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index 5d15027d..964e4d46 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index 3eef389f..ca319a3c 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index 17e14f16..9bc38547 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat similarity index 94% rename from static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat index f42beb6e..4193bf14 100644 --- a/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index eab27a54..df7caa9e 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.00 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat index 8fb235cd..89ec7f48 100644 --- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.2 false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat index 87a2b536..24686b3c 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat @@ -13,9 +13,9 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.2 false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat index f5e2dde0..55306855 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat index feaaa6ba..c0d1e26c 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index 3634adb8..fbaefd34 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat deleted file mode 100644 index 9eff854f..00000000 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 1c8d9e49..00000000 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.56 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat deleted file mode 100644 index 5c49233f..00000000 --- a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CC2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index ab0a4b4e..00000000 --- a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 1a1b89a2..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 2f2a1172..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 0fe3e19c..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index ed822b6a..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat deleted file mode 100644 index c5cff3a6..00000000 --- a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.96 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat deleted file mode 100644 index 0c11edc1..00000000 --- a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.06 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat deleted file mode 100644 index bcbbde87..00000000 --- a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat deleted file mode 100644 index d1c4b2d8..00000000 --- a/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 271cae1b..00000000 --- a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index e39ee12d..19376c67 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat index 8b1be59e..026d7dc2 100644 --- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat index 79e70117..bca6b5e7 100644 --- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 972d645b..7126ae98 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat index 8ff9c8e5..a88e5e3b 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat index 35afd75b..b201a83e 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index 57ada91a..641a0e3f 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index 83fe2caa..782ce408 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index cb7903ff..a105ea7a 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 57de72c6..96471766 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index a8f33626..971be423 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 71c638ab..5d659696 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat index db34815f..cad3c9a5 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.80 _ _ false - 1 1 A_1 1 1 \Delta _ 6.08 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 89201055..dde7c6fb 100644 --- a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 873cfebc..093ff675 100644 --- a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 86e2c97a..4a99d03b 100644 --- a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 0262020b..85763eb5 100644 --- a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 49ad363c..eebe3959 100644 --- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index d320988b..898bdaa0 100644 --- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 0faa9f0d..7400cd09 100644 --- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 660c1397..2c2de4b6 100644 --- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 1dae3927..5e28e325 100644 --- a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index f462c192..00000000 --- a/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 4e3304f6..fc78913f 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index 998e87db..4ca39e40 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat index 4891cf1d..fdb93e76 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 341512e8..2346bdcf 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 4c799b3e..48c1c70b 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index adb41f3f..4a307693 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index c1fd8246..31f5441e 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index a393bf2b..4636762d 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat index 3518ba81..c9732327 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat index 3b78e2d9..5a6fb01e 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat index 3015369f..b564ca32 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 1779b23c..abb375df 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 5858d605..277c629a 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat index 0c9a8fde..e2020602 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat index d681a78d..b4283a63 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat index b1a0904e..52524eb7 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.81 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index 73ff318e..85bdfc3d 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 02e864cb..82567644 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat index a7816d3e..b3a9a494 100644 --- a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat index be662584..356fecd5 100644 --- a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index e7460f05..f9fa56b3 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 0e2cb21b..f53cdbd1 100644 --- a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat index 1d2feb93..e9770f9e 100644 --- a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat +++ b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 66efa105..00000000 --- a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.81 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_exp.dat b/static/data/abs/cyanoformaldehyde_exp.dat index 213530eb..8b6b7925 100644 --- a/static/data/abs/cyanoformaldehyde_exp.dat +++ b/static/data/abs/cyanoformaldehyde_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index c8a0bad0..6d5c1f9b 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat index a9b564c7..7f541d0a 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat index 644b7706..818140f9 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat index 863664da..ba76d9a6 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat index a2ea81b6..198e9170 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index 4c488005..636514e7 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat index cd5bc5dd..4cb1b229 100644 --- a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index 914df17a..416467ed 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index 8d78272d..fd0c5a8b 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index acd9d887..4c2b3ff4 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index 8ef1f6ec..1d25d15a 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index d5e46b39..e530f5dc 100644 --- a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index d5de570d..c457e4b5 100644 --- a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 1d9ec229..27d771af 100644 --- a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat index 80cf8a5a..7afaaccb 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.39 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.90 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 9238246a..7054955d 100644 --- a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index b78881eb..9e32b1fc 100644 --- a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index 7b4be781..0e214534 100644 --- a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat index f969ad27..93261554 100644 --- a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_NEVPT2_aug-cc-pVTZ.dat deleted file mode 100644 index d9997f5f..00000000 --- a/static/data/abs/cyanogen_NEVPT2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : MOLPRO -# method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.32 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.88 _ _ false diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat index 25219557..1cd2913b 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 350f203f..a38d0f71 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat index 3c7302dc..2f9de7af 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index ddf82fc9..26a4bfa7 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat index 2e989758..d24bc664 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 0857fac2..20b1e3e1 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat index 867c6868..801adcda 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 8917659b..ac3d5382 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 9457fafe..1f17d0bb 100644 --- a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 8c4c964f..00000000 --- a/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat index cfdef2e5..948c9f37 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat index 67fe799c..dbe8f1a4 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat index 539f7345..09c1e257 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat index fec19d9a..fe93e8f2 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat index 5210653f..0e9c15b6 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat index 5e8c63b2..881f9e2d 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat index 3b4adca7..194c4837 100644 --- a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat index c3d54a36..133eb494 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat index d3846706..29c58502 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat index 371bb3ca..7df8a307 100644 --- a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat index b23e14c3..620ce79c 100644 --- a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat index ba56a7d0..84e5d014 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat index 9caf4340..ac13ec14 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.60 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat index 0f2e08a5..a46c91d3 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.78 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat index 46912834..34dcda58 100644 --- a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.83 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.24 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false diff --git a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat index 667285af..0ff7c1ee 100644 --- a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false diff --git a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat index f206f5d5..792979a1 100644 --- a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.65 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.92 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.41 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false diff --git a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 6b33205c..c5b43dab 100644 --- a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,8 +11,8 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.11 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.86 _ _ false diff --git a/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat index ef618729..94f05677 100644 --- a/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 93.8 0.084 false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 94.0 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 94.2 0.037 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 93.8 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 94.2 0.046 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 98.6 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 97.9 _ false diff --git a/static/data/abs/cyclopentadiene_TBE_CBS.dat b/static/data/abs/cyclopentadiene_TBE_CBS.dat index a7003fae..527a7702 100644 --- a/static/data/abs/cyclopentadiene_TBE_CBS.dat +++ b/static/data/abs/cyclopentadiene_TBE_CBS.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 93.8 0.084 false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 94.0 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.42 94.2 0.037 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.47 93.8 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.55 94.2 0.046 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) \AVQZ 98.4 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.47 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.55 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 98.6 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 97.9 _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.38 97.9 _ false diff --git a/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index ec7ce1bd..00000000 --- a/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopentadiene_exp.dat b/static/data/abs/cyclopentadiene_exp.dat index 23bdb8bb..d81099d7 100644 --- a/static/data/abs/cyclopentadiene_exp.dat +++ b/static/data/abs/cyclopentadiene_exp.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.68 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.7 _ _ true + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) $>$ _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 305b9887..00000000 --- a/static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat index 912dbffe..0f3a3a11 100644 --- a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Cyclopropene # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat index 178d8cb0..72b953f3 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat index d1429816..46a93636 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat index ff5cfd27..cb55fb37 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat index 392a7f52..6856de8b 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.40 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.35 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.05 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat index 5396e3e8..6bee5c3d 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat index d7686444..064ceb37 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat index db5d46cf..e306b66c 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.93 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat index cbe017fb..8c025026 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.91 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat index 9884a649..26c72d99 100644 --- a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.42 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat index 2a76e8b0..fe7d541e 100644 --- a/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat index d0c29b2e..0936a89f 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat index ec205c65..f316d6ce 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat index fbf9ba75..ca6a7d95 100644 --- a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat index 45478f6b..34f8687b 100644 --- a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat index 55aca30a..0c8ac19f 100644 --- a/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.27 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat index ac7206c6..10cf6198 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.81 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.00 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat index 7ded030e..de04de3f 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.84 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.84 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat index a031c442..cdfeb9f5 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.41 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat index 071d1991..23766f23 100644 --- a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat index 6292ed9e..a9c2ee52 100644 --- a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat index f5c0e7ca..69d3cbb0 100644 --- a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.52 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.99 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat index 2f8ff8f0..9a1d1612 100644 --- a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,15 +2,15 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false diff --git a/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat index 5556548a..fd9835c6 100644 --- a/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 84.8 0.000 false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 83.0 0.007 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 91.8 0.048 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 91.3 0.084 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 91.3 0.084 false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 94.5 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 96.5 _ false diff --git a/static/data/abs/cyclopropenethione_TBE_CBS.dat b/static/data/abs/cyclopropenethione_TBE_CBS.dat index c551aee9..68a75458 100644 --- a/static/data/abs/cyclopropenethione_TBE_CBS.dat +++ b/static/data/abs/cyclopropenethione_TBE_CBS.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.48 84.8 0.000 false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 83.0 0.007 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.40 91.8 0.048 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.94 91.3 0.084 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.40 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.94 91.3 0.084 false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.36 94.5 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 96.5 _ false diff --git a/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index ffb62775..00000000 --- a/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat index d94cef64..d3b0c53a 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 1 1 B_2 _ 6.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 2 1 B_2 _ 6.33 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat index 643eefb9..67e24c2f 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false - 1 1 A_1 1 1 B_2 _ 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 2 1 B_2 _ 6.46 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat index e6946407..ddcfc89f 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat index e92e9c1b..ab4b2ea0 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat index c06ac588..45039459 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat index 1fb6d049..b955ea9a 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.37 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.05 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat index 21fe6376..2abf287c 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat index 34e9942c..bfeb2b29 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat index f3c5e000..381d1b78 100644 --- a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat index 4d1fc71a..14fefb63 100644 --- a/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 1 B_2 _ 6.70 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 2 1 B_2 _ 6.70 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat index 18b86ecf..41ee0e6d 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 1 1 B_2 _ 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false + 1 1 A_1 2 1 B_2 _ 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat index 967fbe58..d5460724 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 1 1 B_2 _ 6.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 _ 6.54 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat index ed1a50e2..59df91f7 100644 --- a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,7 +11,7 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 1 1 B_2 _ 6.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 2 1 B_2 _ 6.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat index d97824a6..454e5032 100644 --- a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,5 +11,5 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 B_2 _ 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 2 1 B_2 _ 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat index bbd617e5..6de57a07 100644 --- a/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.36 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.41 _ _ false - 1 1 A_1 1 1 B_2 _ 6.68 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.94 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 2 1 B_2 _ 6.68 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat index 1ed60dd5..92178891 100644 --- a/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 B_2 _ 6.67 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.91 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 2 1 B_2 _ 6.67 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.03 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat index 882373d3..e653ecf3 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.19 _ _ false - 1 1 A_1 1 1 B_2 _ 6.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.86 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 2 1 B_2 _ 6.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat index 135fc79e..fa95cf1c 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 1 1 B_2 _ 6.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false + 1 1 A_1 2 1 B_2 _ 6.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index 51ec40fa..acac62d2 100644 --- a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false - 1 1 A_1 1 1 B_2 _ 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false + 1 1 A_1 2 1 B_2 _ 6.82 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false diff --git a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat index 3a96be3a..6941d631 100644 --- a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 1 1 B_2 _ 6.60 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 2 1 B_2 _ 6.60 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false diff --git a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat index 95dd6e2d..21c73c3e 100644 --- a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false - 1 1 A_1 1 1 B_2 _ 6.82 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.28 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 2 1 B_2 _ 6.82 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.51 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.10 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat index 8b3a378d..ecced431 100644 --- a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat index 2325950a..19b53e83 100644 --- a/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 87.7 0.000 false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 91.0 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 90.8 0.003 false - 1 1 A_1 1 1 B_2 _ 6.54 86.5 0.047 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false + 1 1 A_1 2 1 B_2 _ 6.54 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 96.0 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 97.9 _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 97.5 _ false diff --git a/static/data/abs/cyclopropenone_TBE_CBS.dat b/static/data/abs/cyclopropenone_TBE_CBS.dat index d1bffd44..092c51fd 100644 --- a/static/data/abs/cyclopropenone_TBE_CBS.dat +++ b/static/data/abs/cyclopropenone_TBE_CBS.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 87.7 0.000 false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.56 91.0 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.40 90.8 0.003 false - 1 1 A_1 1 1 B_2 _ 6.56 86.5 0.047 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false + 1 1 A_1 2 1 B_2 _ 6.56 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 96.0 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 97.9 _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 97.5 _ false diff --git a/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 515b52da..00000000 --- a/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 B_2 _ 6.54 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_exp.dat b/static/data/abs/cyclopropenone_exp.dat index ff638544..932ea835 100644 --- a/static/data/abs/cyclopropenone_exp.dat +++ b/static/data/abs/cyclopropenone_exp.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false - 1 1 A_1 1 1 B_2 _ 6.1 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) $\sim$ _ _ false + 1 1 A_1 2 1 B_2 _ 6.1 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat index edc9f7e5..aca8fcfa 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat index 6ce2dfea..f64a39f3 100644 --- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat index 80a2e9af..d465cb8d 100644 --- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index d741a979..4532fd20 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat index e55398d2..e6d9dab0 100644 --- a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat index a347a4b9..b7271238 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat index 6c6dc4e2..8f642ee6 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat index 7d36e2b9..a5df16fe 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat index 87b32483..db3f2635 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 5eca7737..8664e206 100644 --- a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat index a0ffb18c..ee53456d 100644 --- a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 55307bbd..94f91dec 100644 --- a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat index 5f0e384f..49a3140e 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 8ddf701a..3617cdc1 100644 --- a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat index ae7cdd2d..a065cff5 100644 --- a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index 65dd46de..321b76b4 100644 --- a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat index 02db203c..f49295b0 100644 --- a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index f7b3940a..24badd96 100644 --- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 036bc7e3..cb216a2a 100644 --- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 7671cf6c..70d57028 100644 --- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 8993156d..afd177da 100644 --- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index c67c3c26..68afc402 100644 --- a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 07260d0c..00000000 --- a/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 77250082..00000000 --- a/static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index 7804bed8..6899f817 100644 --- a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Diazomethane # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index b06c6816..00000000 --- a/static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index 6fd857f8..45fc98c9 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 8885fcea..00000000 --- a/static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat index 23107c46..9338fbd1 100644 --- a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Ethylene # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index b7ac3cf2..8e815d7f 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index e8715c0f..2fd9e320 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index db865479..76a44386 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.32 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 5577633b..61454bf6 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 3041148e..48b05f14 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.60 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 64ca6360..338c8e84 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 23ab636c..37902085 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index ed409f6d..a502da87 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.54 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.54 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index f4c3f576..8ff1a39d 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 57ebd494..043ee6e7 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.47 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.47 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 9b2eb9fe..bb25d053 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat index 95ee19e6..8110bf8e 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index a3f97bad..4bd005fe 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 00f215cc..7fa65539 100644 --- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 403e122d..189ee881 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index c41a16b9..85c99605 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index a622f10c..03f1c7d6 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.18 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat index e1b5d9f7..1e494e85 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.63 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 507c22af..d9482f5d 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.49 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index 51e3b0f4..20f44351 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.28 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 6f711943..b1b33bc9 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.38 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 1a60e0d9..00000000 --- a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 159eb27a..f38b63e9 100644 --- a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,14 +10,14 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 9cbf7181..3e15ba73 100644 --- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -1,9 +1,9 @@ # Molecule : Formaldehyde # Comment : -# code : MRCC -# method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# code : +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 4ed9d76d..2ca081dc 100644 --- a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.22 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS.dat b/static/data/abs/formaldehyde_TBE_CBS.dat index 10dfde95..573137c1 100644 --- a/static/data/abs/formaldehyde_TBE_CBS.dat +++ b/static/data/abs/formaldehyde_TBE_CBS.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.21 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat index 2c5fc36f..2de267b7 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat index 98905702..7b0a78f9 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.67 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.67 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat index bf671512..d3ad9f4c 100644 --- a/static/data/abs/formaldehyde_exp.dat +++ b/static/data/abs/formaldehyde_exp.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.37 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 5556dc1e..06a61dc9 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index af13fe4e..ff0507f7 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index f5c52643..48e27bef 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index d6d4d389..ab3f93bf 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 706eff53..954348f3 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.78 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index 9e8d6d0a..78ab2354 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index 8c077e10..b0dd85da 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.79 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index a207c2b7..52db46fc 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index 6667a399..bf4ba940 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index b5abb95e..b8ee301e 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 997fc5e5..7c3f9d35 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 3c5fc01d..5d50fda4 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.64 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.29 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index 2fda596f..6b8abbb9 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.38 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index a2e98180..cd21abe7 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index b91c9108..d125403c 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 84ff447f..00000000 --- a/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index fdb1db10..814637a0 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,16 +1,16 @@ # Molecule : Formamide # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index 7d4a756a..f752ee04 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat index c7db002b..30f7ae57 100644 --- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.0 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat index 4ad0ac7d..3787c358 100644 --- a/static/data/abs/formamide_TBE_CBS.dat +++ b/static/data/abs/formamide_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index ca54e372..7a6f20b5 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.67 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.64 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat index 444269ca..db8db2aa 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.4 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index 4fc0a094..ca2f88e0 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.8 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.35 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.37 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.73 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ false diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat index 6de3ce2e..eb492f1a 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat index 10134198..a186fc9c 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat index cafcf24f..c8fb3ff0 100644 --- a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat index cbc2a281..1c041a3b 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat index 16cd978f..ad5bf76e 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.10 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.05 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat index 94e32e08..75ff552f 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false diff --git a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat index 80f1e7fa..569535b6 100644 --- a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.12 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.07 _ _ false diff --git a/static/data/abs/furan_CC3_6-31+G(d).dat b/static/data/abs/furan_CC3_6-31+G(d).dat index 38b2f4b3..bdeed340 100644 --- a/static/data/abs/furan_CC3_6-31+G(d).dat +++ b/static/data/abs/furan_CC3_6-31+G(d).dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat index 32e1ff6c..10bf29c9 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat index ce174a21..944c3708 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat index 72533876..13380a25 100644 --- a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.10 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false diff --git a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat index e48edb51..59e9f7a5 100644 --- a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_CCSDT_6-31+G(d).dat b/static/data/abs/furan_CCSDT_6-31+G(d).dat index 5215064f..0b23fd0e 100644 --- a/static/data/abs/furan_CCSDT_6-31+G(d).dat +++ b/static/data/abs/furan_CCSDT_6-31+G(d).dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.77 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat index ebca2219..4e06500b 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat index ef5f54f3..34bf9aa3 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.09 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat index 1017b1ac..f7fc5782 100644 --- a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false diff --git a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat index 02946538..ed9cb8b0 100644 --- a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.13 _ _ false diff --git a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat index a4e6cbf7..a36d8640 100644 --- a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.42 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.08 _ _ false diff --git a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat index a0f8dc57..fc024554 100644 --- a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,8 +11,8 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat index 9260c38a..19cc9a0e 100644 --- a/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 93.8 _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 93.9 0.038 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 93.6 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 93.5 0.008 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 93.5 0.008 false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 98.1 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 97.9 _ false diff --git a/static/data/abs/furan_TBE_CBS.dat b/static/data/abs/furan_TBE_CBS.dat index d9bac81e..c8cc1f4e 100644 --- a/static/data/abs/furan_TBE_CBS.dat +++ b/static/data/abs/furan_TBE_CBS.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 93.8 _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 93.9 0.038 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 93.6 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.14 93.5 0.008 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.14 93.5 0.008 false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 98.1 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.05 97.9 _ false diff --git a/static/data/abs/furan_TBE_aug-cc-pVTZ.dat b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index e31a59a4..00000000 --- a/static/data/abs/furan_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_exp.dat b/static/data/abs/furan_exp.dat index a0726f20..41d8a46c 100644 --- a/static/data/abs/furan_exp.dat +++ b/static/data/abs/furan_exp.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.91 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.47 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat index aabee117..c620c2d7 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index e6a9a2c9..bde91601 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat index 99df7f14..6dbbb715 100644 --- a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat index 16e0927c..29a69645 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat index 3d5551b4..6a246244 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat index 22e07d1e..bfef85f3 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat index eea1979c..fdd079fb 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat index 97477868..5f9e4eb2 100644 --- a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat index a41dfe59..10b13ed4 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat index c71a8abb..6b1745f7 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.67 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat index dac5f884..e600f6d8 100644 --- a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index ddaf34fd..2bde45ad 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)7.26 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ false 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false diff --git a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index 652dc85f..1961a3e9 100644 --- a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat index 547e55f8..3bd185cf 100644 --- a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat index 3dccebee..7dafb556 100644 --- a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat index 6d6dd705..3aef7cef 100644 --- a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)5.61 0.5 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ false 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false diff --git a/static/data/abs/glyoxal_TBE_CBS.dat b/static/data/abs/glyoxal_TBE_CBS.dat index 3608246b..110f1266 100644 --- a/static/data/abs/glyoxal_TBE_CBS.dat +++ b/static/data/abs/glyoxal_TBE_CBS.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)5.60 0.5 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ false 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false diff --git a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 368f321f..00000000 --- a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)5.61 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 6fd4202f..00000000 --- a/static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat index 7b70d86a..e6c7f493 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index b379a372..00000000 --- a/static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat index 09710884..32882809 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index 981fcf5d..98e889a8 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -2,16 +2,16 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index 0829c01f..dc6d5607 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat index 785156e3..2a2e3c5c 100644 --- a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat index b6709ec1..d13ea907 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat index 34444d6a..d1f700f9 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.86 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat index 68cde7e3..52321495 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3_6-31+G(d).dat b/static/data/abs/imidazole_CC3_6-31+G(d).dat index 37ba66eb..dba4cc01 100644 --- a/static/data/abs/imidazole_CC3_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat index 575528ae..12234980 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat index 9bd494d3..d30def2b 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index c1c88a96..4d6dda4c 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index 46ed692d..ef6fd631 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat index 064da5be..85eaac6f 100644 --- a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat index 64469585..fd49d978 100644 --- a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.56 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index 7bf03c18..2592eb64 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index 7c851f15..3402d6c3 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat index e3772aeb..a212f0eb 100644 --- a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.93 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index 93ff1c51..0cd9b013 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat index 8a8a9bfb..7e4194cf 100644 --- a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_TBE_CBS.dat b/static/data/abs/imidazole_TBE_CBS.dat index c3f05e56..4567d206 100644 --- a/static/data/abs/imidazole_TBE_CBS.dat +++ b/static/data/abs/imidazole_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 937fe863..00000000 --- a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_exp.dat b/static/data/abs/imidazole_exp.dat index 84114d81..1bf3f719 100644 --- a/static/data/abs/imidazole_exp.dat +++ b/static/data/abs/imidazole_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.2 _ _ true - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.4 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.4 _ _ true diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat index bd5e8507..4590e0d1 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat index e644d630..1d82a7b9 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat index 170b94c4..4974ddc7 100644 --- a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat index 7d0f8f72..1d97545b 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat index 06e2c648..7524b61d 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat index f1808ca5..30fbc3ce 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat index 9c6eb514..187a56d5 100644 --- a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3_6-31+G(d).dat b/static/data/abs/isobutene_CC3_6-31+G(d).dat index 38d49dc3..202e851f 100644 --- a/static/data/abs/isobutene_CC3_6-31+G(d).dat +++ b/static/data/abs/isobutene_CC3_6-31+G(d).dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat index 51e8b177..36e465f9 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat index 0382fa20..06d810e3 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat index e3c3c56f..694d0400 100644 --- a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false diff --git a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat index 4b1f9f9e..f9483a69 100644 --- a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat index ad1df521..79d54fd0 100644 --- a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.17 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat index a7766cfa..85f0b007 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat index 6ddb98db..cc841a04 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat index f9a92efe..3f488fa9 100644 --- a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat index 5a08a858..8890803f 100644 --- a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/static/data/abs/isobutene_FCI_6-31+G(d).dat b/static/data/abs/isobutene_FCI_6-31+G(d).dat index 90dca90d..c8309f4a 100644 --- a/static/data/abs/isobutene_FCI_6-31+G(d).dat +++ b/static/data/abs/isobutene_FCI_6-31+G(d).dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.78 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false diff --git a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat index 54143520..334f0010 100644 --- a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.63 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.20 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat index 0e501ee3..2142f475 100644 --- a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat index 1ec752f3..998f1358 100644 --- a/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 94.1 0.006 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 94.2 0.228 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.53 98.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 98.9 _ false diff --git a/static/data/abs/isobutene_TBE_CBS.dat b/static/data/abs/isobutene_TBE_CBS.dat index 9f74d304..084e337f 100644 --- a/static/data/abs/isobutene_TBE_CBS.dat +++ b/static/data/abs/isobutene_TBE_CBS.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 94.1 0.006 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 94.2 0.228 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.54 98.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.54 98.9 _ false diff --git a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 87d91b22..00000000 --- a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.53 _ _ false diff --git a/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 7de06b60..00000000 --- a/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 574feea1..9cc73dd6 100644 --- a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Ketene # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index 62c47151..77c13703 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index 2be295e6..44cfb123 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 3c174031..388f5b68 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index 70f7e90c..424b4005 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index fd8b237a..56adc9ef 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index 4ffc49ab..c9bbf403 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index 6691b67d..9f9b4111 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index 54257724..0d7e33e2 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index adecc0b6..a98c9e88 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 7a318fe2..3e06d3e5 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat index 88a3ddd5..4ad06bd5 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index e19f4a34..6e77bb86 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index b6d14452..dc8a0e48 100644 --- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index ccd0dd8b..80eddc7b 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat index 126f99ee..998a90af 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index 139b3bed..cb8df4d4 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat index 025193e0..ff39e433 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index f56a811a..c5865f0b 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index 169263c7..a41d1d61 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index 0d0e373c..58b2e3a5 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index caa3a2f8..00000000 --- a/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index b20e3283..7db103ff 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Methanimine # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index 18fc71b5..85ccba1d 100644 --- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat index 0734ad65..d8432383 100644 --- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_TBE_CBS.dat b/static/data/abs/methanimine_TBE_CBS.dat index 776432d8..f679cffc 100644 --- a/static/data/abs/methanimine_TBE_CBS.dat +++ b/static/data/abs/methanimine_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat index 5d81edbb..cb096287 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat index c61fc6d8..ceff945c 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat index 4e94066d..e07a3738 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat index 2386f582..be827135 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat index 22e9cfc4..30c2f055 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat index f81e7379..ff563a7c 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.04 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.51 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat index 4f3d0230..4c8b607a 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat index 6e127aeb..b832080f 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat index ce92ca11..b0b789f6 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat index 9474b40c..5f97f942 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.46 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat index a51f3fe6..d9758463 100644 --- a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat index 638062eb..4c02a274 100644 --- a/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat index ca6fd2d5..a97c20f1 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat index 971e0847..074cf2ea 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index fb38cefa..7bf7ecb7 100644 --- a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,4 +11,4 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat index ce9152f7..641f2ba6 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,4 +11,4 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat index 79e8e064..7df6a925 100644 --- a/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat index 8b895e1a..33aa29eb 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat index 136dfe82..9462854a 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.88 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat index 1e1143b7..f467b3a0 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat index 0a043d5e..00a67b62 100644 --- a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.58 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.48 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.57 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat index e02368c3..872f847b 100644 --- a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.43 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat index 6fb68c76..69ca6751 100644 --- a/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.92 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.20 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat index 35ce5bdc..923175d3 100644 --- a/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.66 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index b0851346..61095865 100644 --- a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.67 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat index fa408630..25c2f5ea 100644 --- a/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 85.4 0.011 false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 93.6 0.005 false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 93.3 _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 97.2 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.6 _ false diff --git a/static/data/abs/methylenecyclopropene_TBE_CBS.dat b/static/data/abs/methylenecyclopropene_TBE_CBS.dat index 073150a6..72578457 100644 --- a/static/data/abs/methylenecyclopropene_TBE_CBS.dat +++ b/static/data/abs/methylenecyclopropene_TBE_CBS.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 85.4 0.011 false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.47 93.6 0.005 false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.98 93.3 _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 92.8 0.224 true + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 92.8 0.224 true 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 97.2 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 98.6 _ false diff --git a/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index e36adc6e..00000000 --- a/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_exp.dat b/static/data/abs/methylenecyclopropene_exp.dat index 3d16c3bf..75dcafd6 100644 --- a/static/data/abs/methylenecyclopropene_exp.dat +++ b/static/data/abs/methylenecyclopropene_exp.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.12 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 632b8271..1ff163b7 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index b9a4acba..00849ab7 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 7d8109d9..93dc86fa 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 14968a7f..58053821 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 0d693076..cc125e26 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.35 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index c5e9f744..69bea080 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index f212a17d..f534d13e 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.36 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index 3d717322..8ea93eee 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.2 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 44c7ebdf..983a4fcc 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 29f38f3b..88cd0b7f 100644 --- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index fec22209..9cc6818b 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02 _ _ true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 71e98ecb..677700ea 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.19 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 370716c2..44f76b4e 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.30 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 5a38f9f7..d9a8470f 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index df8f128d..a7ea1961 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 56c3c138..00000000 --- a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index 6e4a06a0..0a755aad 100644 --- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 77974abc..ee066f4b 100644 --- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 7208ca52..49aa8dfc 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS.dat b/static/data/abs/nitrosomethane_TBE_CBS.dat index e0430d1b..6f1b9232 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 5c95b2c5..0da30248 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.99 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.29 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 3621b582..b6d82ccf 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.4 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.6 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.6 _ _ false diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat index eb2fe2a1..5c45b335 100644 --- a/static/data/abs/nitrosomethane_exp.dat +++ b/static/data/abs/nitrosomethane_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index 8ed37a3a..c9750858 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat index ffa947a2..a334f884 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat index 9a71ef24..d2e7e719 100644 --- a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat index 91202248..a9d0c7cf 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat index f206e243..24b5a5c5 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat index 72784693..85a890e3 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat index c27edc10..b20e190f 100644 --- a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat index 8e0c710b..7a308a7c 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3_6-31+G(d).dat b/static/data/abs/propynal_CC3_6-31+G(d).dat index 57a26f80..a36894b0 100644 --- a/static/data/abs/propynal_CC3_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat index ad8a6d13..5c20ae7c 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat index 7389fee3..dc2682ec 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index 878ffbce..19e92b26 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index d416dfde..3511d661 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/propynal_CCSDT_6-31+G(d).dat b/static/data/abs/propynal_CCSDT_6-31+G(d).dat index 91ebc4d8..f2372163 100644 --- a/static/data/abs/propynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/propynal_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat index 1e1b9f2d..ae3953d5 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat index 8a37d87b..0c0d337d 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index 0d57845b..b1efc713 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index 9dee40d8..5edc1de2 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/propynal_FCI_6-31+G(d).dat b/static/data/abs/propynal_FCI_6-31+G(d).dat index 7c26d3c7..b7f43a4a 100644 --- a/static/data/abs/propynal_FCI_6-31+G(d).dat +++ b/static/data/abs/propynal_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat index 5e1fa609..cb9cdb26 100644 --- a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index e53834e5..770fce8f 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat index 967da94d..5e4f0907 100644 --- a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false diff --git a/static/data/abs/propynal_TBE_CBS.dat b/static/data/abs/propynal_TBE_CBS.dat index b335688f..ea45bd58 100644 --- a/static/data/abs/propynal_TBE_CBS.dat +++ b/static/data/abs/propynal_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false diff --git a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 3ad28561..00000000 --- a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_exp.dat b/static/data/abs/propynal_exp.dat index 0a617eb1..edb403ae 100644 --- a/static/data/abs/propynal_exp.dat +++ b/static/data/abs/propynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.24 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index cbd941b6..3a4707b2 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,8 +15,8 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.59 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index ec457604..5f9223f6 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,13 +15,13 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.57 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat index 35c0df1f..a3df3369 100644 --- a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat index 17b21ac5..83fd0149 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat index c0aa3588..627e2e39 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat index b38068d5..1d190961 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat index 05274336..9b1ed498 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,9 +13,9 @@ 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d).dat b/static/data/abs/pyrazine_CC3_6-31+G(d).dat index af41ca16..9d18d729 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d).dat @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat index ae9f992d..eb9ab15e 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index 22142669..e938e767 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index c955c4a0..96aa45d0 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,7 +15,7 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index 98c7aad3..2a7cf317 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,7 +15,7 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat index b3ea35ce..680010ae 100644 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat index 0bf1b86d..0cd90ae6 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat index 91b39805..d69e7fcb 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat @@ -15,4 +15,4 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.65 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index 902fc629..c2110874 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,13 +15,13 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.40 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index 791d4b5c..00af9d13 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,13 +15,13 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.67 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat index 27133fdd..3c6ae453 100644 --- a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat @@ -15,10 +15,10 @@ 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 0ff75ac4..f6d1a773 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -14,10 +14,10 @@ 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.32 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat index efc73e1c..6845bf04 100644 --- a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -15,13 +15,13 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.39 97.6 _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrazine_TBE_CBS.dat b/static/data/abs/pyrazine_TBE_CBS.dat index cab819a5..6f431620 100644 --- a/static/data/abs/pyrazine_TBE_CBS.dat +++ b/static/data/abs/pyrazine_TBE_CBS.dat @@ -15,13 +15,13 @@ 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.39 97.6 _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 5759fef3..00000000 --- a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.39 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat index 1033b92e..5a287cf6 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat index 0e733024..5d70666c 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat index 52e6715f..20036a09 100644 --- a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat index 463d9a46..29fa0080 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat index be7ae677..aa248a8f 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.12 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat index 14387234..173c4715 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/pyridazine_CC3_6-31+G(d).dat b/static/data/abs/pyridazine_CC3_6-31+G(d).dat index 219da304..f75b732b 100644 --- a/static/data/abs/pyridazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CC3_6-31+G(d).dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat index acc4425b..ef9d540b 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat index cc6b886c..8aaa9998 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat index 58bf55b4..f38ac303 100644 --- a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.27 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat index 0dcf16cf..4b4dc6b4 100644 --- a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.82 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.31 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat index 24470329..71fb4f24 100644 --- a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.27 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.26 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat index bc931cf4..f8c92ca5 100644 --- a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.78 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.80 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false diff --git a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat index 13351740..fb2e423c 100644 --- a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.01 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.42 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat index 5b9af56e..df5f50e0 100644 --- a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.83 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat index 252bb426..8a7a04d0 100644 --- a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.80 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.13 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat index fed9b46f..e3a1484c 100644 --- a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat index 41e3a06c..6974b9dd 100644 --- a/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 86.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 88.5 0.001 false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 90.6 0.010 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 90.6 0.010 false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 97.1 _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 96.2 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 98.5 _ true diff --git a/static/data/abs/pyridazine_TBE_CBS.dat b/static/data/abs/pyridazine_TBE_CBS.dat index b6f956db..ce61d816 100644 --- a/static/data/abs/pyridazine_TBE_CBS.dat +++ b/static/data/abs/pyridazine_TBE_CBS.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.38 86.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 88.5 0.001 false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 90.6 0.010 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 90.6 0.010 false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.20 97.1 _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 96.2 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false diff --git a/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 6fb1c3e4..00000000 --- a/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/pyridazine_exp.dat b/static/data/abs/pyridazine_exp.dat index b8e6a18b..93678c07 100644 --- a/static/data/abs/pyridazine_exp.dat +++ b/static/data/abs/pyridazine_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.4 _ _ false diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat index 1475cad4..16513832 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat index 60a8f762..01b4e3a9 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.37 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat index cf36d8d5..dfe62e7f 100644 --- a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat index 9032833f..85d846fd 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat index 81feaf78..bbb428ea 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.80 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat index 91d45260..dff802da 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false diff --git a/static/data/abs/pyridine_CC3_6-31+G(d).dat b/static/data/abs/pyridine_CC3_6-31+G(d).dat index a3800111..786560c5 100644 --- a/static/data/abs/pyridine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridine_CC3_6-31+G(d).dat @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat index 9ce4a5f0..97155020 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat index 9b1db2ac..632e4e80 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat index e699dea9..f96a63c9 100644 --- a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ false diff --git a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat index aa733b84..4f3e098b 100644 --- a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,8 +11,8 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ false diff --git a/static/data/abs/pyridine_CCSDT_6-31+G(d).dat b/static/data/abs/pyridine_CCSDT_6-31+G(d).dat index 1e501561..47c67dac 100644 --- a/static/data/abs/pyridine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridine_CCSDT_6-31+G(d).dat @@ -11,11 +11,11 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.10 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat index 7a4442ab..0068b0ac 100644 --- a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.00 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat index b10c2f14..0f20e4f7 100644 --- a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.55 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat index 71e8d46b..c66862d9 100644 --- a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat index 09cea69c..7ca94a45 100644 --- a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.83 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.60 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false diff --git a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat index 1f7e6420..6eca082b 100644 --- a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat index 1f94a5ee..3a182d22 100644 --- a/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 87.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.0 0.319 true - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 98.5 _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 97.0 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false diff --git a/static/data/abs/pyridine_TBE_CBS.dat b/static/data/abs/pyridine_TBE_CBS.dat index 2363b1d2..4efb55e2 100644 --- a/static/data/abs/pyridine_TBE_CBS.dat +++ b/static/data/abs/pyridine_TBE_CBS.dat @@ -11,12 +11,12 @@ 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.41 87.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 92.1 0.010 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.80 89.7 0.011 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.84 93.2 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.80 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.84 93.2 _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 90.0 0.319 true - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 93.6 0.045 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.5 0.291 false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.5 0.291 false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 98.5 _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 97.0 _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false diff --git a/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index bfecb1d0..00000000 --- a/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false diff --git a/static/data/abs/pyridine_exp.dat b/static/data/abs/pyridine_exp.dat index 030d6298..7e34a6c4 100644 --- a/static/data/abs/pyridine_exp.dat +++ b/static/data/abs/pyridine_exp.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.24 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.28 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.22 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.22 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat index fa60658c..1ebf2de7 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat index 8872ddc5..d7d2ecf3 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat index 388e22c0..136eafc1 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat index 885c68c9..89eeb10f 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat index 4bde0bfe..93dd8eb4 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat index 3cfe7703..4bcdd258 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat index 573d45fd..2481309a 100644 --- a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat index bd1b5268..de41d562 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat index 41dd45f6..4b498873 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat index 7d29b6d6..b7321dcf 100644 --- a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,5 +13,5 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.03 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat index bd5b8a05..bf0b74b1 100644 --- a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,5 +13,5 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.02 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat index cf3f84b2..cb3fc81d 100644 --- a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat @@ -12,8 +12,8 @@ 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.80 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.76 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat index dc4e86cc..781fdb0d 100644 --- a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.97 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat index 53a66a28..a37c3f80 100644 --- a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.20 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat index 29326637..211eeaf5 100644 --- a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.06 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 7.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat index f9c6626f..859a11ce 100644 --- a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.02 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.17 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat index ad9810d8..e838987b 100644 --- a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.91 _ _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat index 8d906c66..e04d0e7e 100644 --- a/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 86.3 0.028 false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 86.7 0.005 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 96.8 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ true 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 96.5 _ false diff --git a/static/data/abs/pyrimidine_TBE_CBS.dat b/static/data/abs/pyrimidine_TBE_CBS.dat index 9519c299..2131926f 100644 --- a/static/data/abs/pyrimidine_TBE_CBS.dat +++ b/static/data/abs/pyrimidine_TBE_CBS.dat @@ -13,8 +13,8 @@ 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 86.3 0.028 false 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.27 86.7 0.005 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.74 90.3 0.005 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 91.5 0.036 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.74 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 91.5 0.036 false 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 96.8 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 98.3 _ true 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.67 96.5 _ false diff --git a/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index dc65e0fd..00000000 --- a/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_exp.dat b/static/data/abs/pyrimidine_exp.dat index bd9bef90..793638d8 100644 --- a/static/data/abs/pyrimidine_exp.dat +++ b/static/data/abs/pyrimidine_exp.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.2 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat index 9ce019e4..70cf6145 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.35 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index 0ed44343..e022951b 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.30 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat index 0ad1c93a..222982de 100644 --- a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat index 643487da..6c4400b7 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat index 3c4477af..7b212730 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.27 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.24 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat index 0bc011ad..f2992c05 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat index 072d17e5..37e77c4a 100644 --- a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -2,16 +2,19 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.28 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.05 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.26 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/pyrrole_CC3_6-31+G(d).dat b/static/data/abs/pyrrole_CC3_6-31+G(d).dat index 26c96a47..f47816dd 100644 --- a/static/data/abs/pyrrole_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CC3_6-31+G(d).dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat index 43d4e7d5..ac404d16 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat index 0dc6c8d0..c651f2f5 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat index e67dc1ea..2b533c71 100644 --- a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.28 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.28 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat index d857461c..231205fd 100644 --- a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.27 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat b/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat index ac3cf80a..ed13130e 100644 --- a/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.58 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat index dc9957b2..abe3e3eb 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.14 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.87 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.93 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat index 16ab81d3..7f765a92 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat index 69bebeba..15b99bf6 100644 --- a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.35 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat index 4b6f1a1f..10781d69 100644 --- a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.62 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.33 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat index fdb4cd37..262eb9ff 100644 --- a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.51 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.74 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.49 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat index 235d7df3..d5c8e0be 100644 --- a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.36 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.08 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.44 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.41 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false diff --git a/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat index a9ec1d85..f2d86042 100644 --- a/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 92.4 0.015 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.26 92.5 0.164 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.26 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 97.6 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 97.8 _ false diff --git a/static/data/abs/pyrrole_TBE_CBS.dat b/static/data/abs/pyrrole_TBE_CBS.dat index 2f14acad..9f5e20db 100644 --- a/static/data/abs/pyrrole_TBE_CBS.dat +++ b/static/data/abs/pyrrole_TBE_CBS.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 92.9 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.03 92.4 0.015 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.02 93.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.23 92.5 0.164 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.02 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.23 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 97.6 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 97.8 _ false diff --git a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index ef0a840a..00000000 --- a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.26 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false diff --git a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat index 035467ec..c198d7d4 100644 --- a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : ADC(2),aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat index 2f7a6143..965111ab 100644 --- a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : ADC(3),aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat index bd1aff8a..384d4f24 100644 --- a/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : CC2,aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat index 507bb8dd..70ecf413 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Streptocyanine-C1 # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/streptocyanine_CCSDR(3)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat index 1fd717fe..d1858a89 100644 --- a/static/data/abs/streptocyanine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : CCSDR(3),aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat index 62ff8457..dd095007 100644 --- a/static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : CCSDT-3,aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat index 0efc076e..776ac78a 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Streptocyanine-C1 # Comment : -# code : +# code : MRCC # method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat index e08e0a9b..4d63217c 100644 --- a/static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : CCSD,aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat index 8e154e99..d5c4e7b3 100644 --- a/static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : CIS(D),aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat index beed2f0f..df5225e0 100644 --- a/static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : CIS(D∞),aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine_STEOM-CCSD_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat index 91e76cee..42787877 100644 --- a/static/data/abs/streptocyanine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat @@ -1,4 +1,4 @@ -# Molecule : Streptocyanine +# Molecule : Streptocyanine-C1 # Comment : # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ diff --git a/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 5577e8fd..00000000 --- a/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine -# Comment : -# code : Dalton -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index 80ef945b..00000000 --- a/static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine -# Comment : -# code : MRCC -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat deleted file mode 100644 index c32a277e..00000000 --- a/static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine -# Comment : -# code : -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index ca9361c5..00000000 --- a/static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine -# Comment : -# code : -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index 44957097..014a99bf 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 8817c14f..465a9d73 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat index 8165f3d8..4395a915 100644 --- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat index 4437bdc8..1fac430a 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat index 06a71adb..c443ffe5 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat index d71b5907..1ed3733b 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat index 8df64eda..22c1f43f 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat index ea1b9338..6e6d055c 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index b99b035e..5f176d60 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index 6f0442b5..4fde1351 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)6.77 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index 7fc476b5..eaebe963 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index 49924bbf..7812f9bf 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index fb6aea0f..98cdf8f6 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat index d8aca3a9..2d3a0404 100644 --- a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)4.61 0.7 _ true + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)6.15 0.7 _ true + 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false @@ -25,5 +25,5 @@ 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)5.51 5.7 _ true + 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/static/data/abs/tetrazine_TBE_CBS.dat b/static/data/abs/tetrazine_TBE_CBS.dat index 28c00e23..23de1c85 100644 --- a/static/data/abs/tetrazine_TBE_CBS.dat +++ b/static/data/abs/tetrazine_TBE_CBS.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)4.59 0.7 _ true + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)6.13 0.7 _ true + 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false @@ -25,5 +25,5 @@ 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)5.50 5.7 _ true + 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false diff --git a/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 381ef452..00000000 --- a/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)4.61 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)6.15 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)5.51 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat index 37156b7f..2506c861 100644 --- a/static/data/abs/tetrazine_exp.dat +++ b/static/data/abs/tetrazine_exp.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : experimental -# geom : CC3,aug-cc-pVTZ +# geom : experimental # DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat index 174ac8c0..c95084ac 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat index 7d74a879..d0dde6c1 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat index 330a2c1b..7f1be870 100644 --- a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat index 18a3e330..9affe632 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.45 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat index 0427248b..393a14fe 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.60 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.47 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat index 8cf0a806..2491e813 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.61 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat index b4c4601c..7af4fa6d 100644 --- a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CC3_6-31+G(d).dat b/static/data/abs/thioacetone_CC3_6-31+G(d).dat new file mode 100644 index 00000000..f6b63c90 --- /dev/null +++ b/static/data/abs/thioacetone_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6678895f --- /dev/null +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat index d8944f73..088c936e 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat index 112ddb55..29428aea 100644 --- a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.57 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat index 0299953f..5c2fce2f 100644 --- a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.57 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ false diff --git a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..b1060af0 --- /dev/null +++ b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.66 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.96 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..0784f488 --- /dev/null +++ b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..72da8b13 --- /dev/null +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.50 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc9ee3fc --- /dev/null +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.60 _ _ false diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index cbcbb980..66d2b074 100644 --- a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.67 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat index 040ecfd5..c20c4040 100644 --- a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.59 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.30 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_FCI_6-31+G(d).dat similarity index 61% rename from static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat rename to static/data/abs/thioacetone_FCI_6-31+G(d).dat index 546c4b70..f474f25a 100644 --- a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_FCI_6-31+G(d).dat @@ -1,12 +1,12 @@ -# Molecule : Thiopropynal +# Molecule : Thioacetone # Comment : # code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# method : FCI,6-31+G(d) +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false diff --git a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c811ec5a --- /dev/null +++ b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat index b49902cd..f7beb7c7 100644 --- a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.72 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.25 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.22 _ _ false diff --git a/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat index fbeadb51..3f10ece5 100644 --- a/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.53 88.9 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 91.3 0.052 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 90.6 0.242 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 92.4 0.028 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 91.6 0.023 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 91.6 0.023 false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 97.4 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 98.7 _ false diff --git a/static/data/abs/thioacetone_TBE_CBS.dat b/static/data/abs/thioacetone_TBE_CBS.dat index 65bf578b..30837b09 100644 --- a/static/data/abs/thioacetone_TBE_CBS.dat +++ b/static/data/abs/thioacetone_TBE_CBS.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.54 88.9 _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 91.3 0.052 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 90.6 0.242 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 97.4 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 98.7 _ false diff --git a/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index d16114bb..00000000 --- a/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_exp.dat b/static/data/abs/thioacetone_exp.dat new file mode 100644 index 00000000..4f03a5e7 --- /dev/null +++ b/static/data/abs/thioacetone_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.9b01216 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.40 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index bcfccccb..00000000 --- a/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index a0950c69..46350767 100644 --- a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat index 1c293114..04dfc6b5 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat index b4d17ec3..6302b82b 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat index fc18d4d5..6cd0e165 100644 --- a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat index 41c7421a..64c9ae38 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat index 14f718c6..f9b216bc 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.94 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.16 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.11 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.22 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.33 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat index 8184245f..d558231b 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false diff --git a/static/data/abs/thiophene_CC3_6-31+G(d).dat b/static/data/abs/thiophene_CC3_6-31+G(d).dat index 5b7f1a75..f960c49f 100644 --- a/static/data/abs/thiophene_CC3_6-31+G(d).dat +++ b/static/data/abs/thiophene_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat index c2a907f5..09a48454 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat index 7f55b894..1ae8ef42 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat index 0f948687..a81d8a41 100644 --- a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ false diff --git a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat index 970d08b0..bb039c9c 100644 --- a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat index 53fa4e66..c1a5b0e8 100644 --- a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.24 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat index cbe5f394..b891ba3f 100644 --- a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.06 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.81 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.99 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat index c0533a1e..3b681ef2 100644 --- a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false diff --git a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat index 5126d689..6f4a13b7 100644 --- a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.22 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.12 _ _ false diff --git a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat index 69a7b6c6..00a342a9 100644 --- a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false diff --git a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat index a23c00a7..c20251c3 100644 --- a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.20 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.84 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false diff --git a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat index 493a19ed..55167f81 100644 --- a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,9 +10,9 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false diff --git a/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat index 4f75e656..4ec2c4bf 100644 --- a/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 91.5 0.079 false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 92.6 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 90.1 0.010 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 98.2 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 96.6 _ false diff --git a/static/data/abs/thiophene_TBE_CBS.dat b/static/data/abs/thiophene_TBE_CBS.dat index e47f60f1..681d6942 100644 --- a/static/data/abs/thiophene_TBE_CBS.dat +++ b/static/data/abs/thiophene_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 false 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 91.5 0.079 false 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 92.6 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.11 90.1 0.010 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.18 91.8 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 0.000 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 92.4 0.082 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.29 86.5 0.314 true + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.18 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.29 86.5 0.314 true 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 98.2 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.90 96.6 _ false diff --git a/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 045d1c68..00000000 --- a/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false diff --git a/static/data/abs/thiophene_exp.dat b/static/data/abs/thiophene_exp.dat index f1fde0c8..8339b0be 100644 --- a/static/data/abs/thiophene_exp.dat +++ b/static/data/abs/thiophene_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index ac09cecf..7b8609ce 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index 5c319dea..a9631601 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat index de27971b..ecfb7704 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat index 94064662..e69ef846 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat index 80c958af..83e8650c 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat index 6a4133dd..7c3cfab3 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat index a4c671b4..bc8d0a0f 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.04 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat index 36cf3037..53918973 100644 --- a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat index 95c0cb2b..a1b44fc6 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat index 7257633d..18f1e873 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index d7673a88..6a2156cc 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index 0021587c..99697f17 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat index 311c5f3c..ac0aa8ec 100644 --- a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat index ce28417e..ad3dc0fc 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat index c1a5e351..270151b8 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index 19a477f0..8bf9cf84 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index 6ec52c81..3d075007 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat index 63ca27d9..53f7433a 100644 --- a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat index b775d7ad..d24ed895 100644 --- a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index b1bbdab6..60371454 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat index 6bc0af69..e213be74 100644 --- a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false diff --git a/static/data/abs/thiopropynal_TBE_CBS.dat b/static/data/abs/thiopropynal_TBE_CBS.dat index 56120fb1..aa8089ad 100644 --- a/static/data/abs/thiopropynal_TBE_CBS.dat +++ b/static/data/abs/thiopropynal_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false diff --git a/static/data/abs/thiopropynal_exp.dat b/static/data/abs/thiopropynal_exp.dat index 7a43de46..74fdfc30 100644 --- a/static/data/abs/thiopropynal_exp.dat +++ b/static/data/abs/thiopropynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.82 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.64 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.64 _ _ false diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a77adeee --- /dev/null +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2bc42c4 --- /dev/null +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat index 77571de9..1da20346 100644 --- a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat index adc1b69c..544141d7 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat index 8eb1e369..98c53bb6 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.23 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat index 24da6d29..b6e5652e 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC3_6-31+G(d).dat b/static/data/abs/triazine_CC3_6-31+G(d).dat index 1c7d3aaa..79776fac 100644 --- a/static/data/abs/triazine_CC3_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3_6-31+G(d).dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat index fb46ae2f..5703424c 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat index 274cc25e..6ee8c4d9 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d8ed5d4 --- /dev/null +++ b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.96 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95 _ _ false diff --git a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..981ab1da --- /dev/null +++ b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false diff --git a/static/data/abs/triazine_CCSDT_6-31+G(d).dat b/static/data/abs/triazine_CCSDT_6-31+G(d).dat index 28ab0bbe..7630dea9 100644 --- a/static/data/abs/triazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/triazine_CCSDT_6-31+G(d).dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.86 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.13 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat index aa5c6704..b2c889c2 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.80 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat index d9315a94..4bcb614b 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.32 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false diff --git a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..475ce1d7 --- /dev/null +++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59 _ _ false diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ccb24053 --- /dev/null +++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.83 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat index f7f65bbd..5f4a1e8d 100644 --- a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.30 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.45 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.98 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.34 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3d956d6 --- /dev/null +++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Triazine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4d9924cd --- /dev/null +++ b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 88.3 0.014 false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 90.4 _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.32 90.9 0.016 false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.78 82.6 _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 90.0 0.451 false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 96.7 _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 97.6 _ false diff --git a/static/data/abs/triazine_TBE_CBS.dat b/static/data/abs/triazine_TBE_CBS.dat new file mode 100644 index 00000000..71c70da4 --- /dev/null +++ b/static/data/abs/triazine_TBE_CBS.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-CC-pVTZ +# DOI : 10.1021/acs.jctc.9b01216 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 88.3 0.014 false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23 90.4 _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.36 90.9 0.016 false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 82.6 _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93 90.0 0.451 false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.34 96.7 _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 96.2 _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 98.2 _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61 97.6 _ false diff --git a/static/data/abs/triazine_exp.dat b/static/data/abs/triazine_exp.dat index 66da0704..04dcdc70 100644 --- a/static/data/abs/triazine_exp.dat +++ b/static/data/abs/triazine_exp.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.76 _ _ false diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat index aa6aa8e1..9662d582 100644 --- a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat index 37347488..80f228ca 100644 --- a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ.dat b/static/data/abs/water_CC2_aug-cc-pVTZ.dat index 8a6489b9..d2f660d6 100644 --- a/static/data/abs/water_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false diff --git a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat index fdb283a2..42c5dd72 100644 --- a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false diff --git a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat index 9e573d8b..4ad18f9d 100644 --- a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false diff --git a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat index 2d55e771..d18cd87e 100644 --- a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat index 6820db8d..2094a051 100644 --- a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false diff --git a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat index 831c0994..79ca7e8f 100644 --- a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat index c365071e..228f1fb5 100644 --- a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false diff --git a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat index f15feea0..38c6d4f6 100644 --- a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_TBE_CBS.dat b/static/data/abs/water_TBE_CBS.dat index c804b1eb..f6bd3b14 100644 --- a/static/data/abs/water_TBE_CBS.dat +++ b/static/data/abs/water_TBE_CBS.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 93.4 0.054 false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.47 93.6 _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.33 98.1 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.30 98.0 _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.59 98.2 _ false diff --git a/static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index cd64fdb1..00000000 --- a/static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index 3ef812b0..a9c22a63 100644 --- a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Acetylene # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_TBE(FC).dat b/static/data/fluo/acetylene_TBE(FC).dat deleted file mode 100644 index fde72c71..00000000 --- a/static/data/fluo/acetylene_TBE(FC).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat index c62f26bf..fde72c71 100644 --- a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : MRCC # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index bad74859..9f2e039c 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 3be13a0f..ff8b6464 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat index c3b6f6ae..086eb9a1 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index 8626cf09..c88c7a73 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index 1833c664..d640dc4a 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index 1fa59794..d397d5dd 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index c342d344..5e0ef538 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat index 6796fa62..39b607be 100644 --- a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat index 181f88de..56ef7831 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat index 4e48472d..91f456fe 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 394b08e7..9a62e1d9 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 57c12b14..98864373 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index ff783e25..de29254f 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat index 1f5e1471..010b999e 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index 1cc0911e..fd49ea4d 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat index 24a6ac16..78292ab8 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.72 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.72 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index d6499b6b..b0dd8d8b 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 9fdb9ae3..d3b49f00 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.56 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 6c0881ff..4a123b11 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index a5d51534..8aa4037f 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat index d3c04478..b460d569 100644 --- a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.67 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 13d2f276..362712ed 100644 --- a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.59 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.59 _ _ false diff --git a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index 5c20c3d1..27764259 100644 --- a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' _ 3.50 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.50 _ _ false diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 7acc36d2..e53bb68e 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE(FC).dat b/static/data/fluo/cyanoacetylene_TBE(FC).dat index 50ea730a..c7cf003f 100644 --- a/static/data/fluo/cyanoacetylene_TBE(FC).dat +++ b/static/data/fluo/cyanoacetylene_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_TBE.dat b/static/data/fluo/cyanoacetylene_TBE.dat index 4c05615f..75f418f6 100644 --- a/static/data/fluo/cyanoacetylene_TBE.dat +++ b/static/data/fluo/cyanoacetylene_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 160217c0..00000000 --- a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat index f5b87381..93a79236 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat index 6fb51afa..acdd530a 100644 --- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.23 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.23 _ _ false diff --git a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat index 86c6bc64..91af8ceb 100644 --- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.07 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index a70928cf..46a51929 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat index 83a877cd..cdf65e3f 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index 2b4bda28..40840bcd 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.04 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.04 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index c629cd9b..d0b19142 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index 9b640d99..5a263733 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index 88949653..2601f7de 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.06 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index 62e2eb24..75646bbe 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index 2cbcab3a..89513297 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 938894dc..d3dad41b 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat index 940d8257..7a4c2bfb 100644 --- a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat index 3b9d10fb..894178ae 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat index c59b403e..fe8d3401 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat index 8e275512..1a17f705 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat index 6416369c..fd34bab4 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.06 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index c838bc9c..0f4f767c 100644 --- a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 84548679..0cb64c20 100644 --- a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat index fe912a78..026572b2 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat index dbd16c39..b49a2d6b 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.18 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.18 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat index 1b6221e4..b0f5d9f9 100644 --- a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.28 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.28 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat index f1ee633f..3c37c976 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.20 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.20 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat index 90847245..8f6ea5fd 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.07 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat index 6d4577a2..587603f1 100644 --- a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 653657ec..63dbdd88 100644 --- a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat index 465b552f..be90ff9d 100644 --- a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.31 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.31 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat index afedbe3b..bd3fbbd6 100644 --- a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_NEVPT2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_NEVPT2_aug-cc-pVTZ.dat deleted file mode 100644 index 297db1dc..00000000 --- a/static/data/fluo/cyanogen_NEVPT2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : MOLPRO -# method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 4.97 _ _ false diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index c850c6bd..4e3e4ec5 100644 --- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.14 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index ef0b4f51..a23197e8 100644 --- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 4.97 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 4.97 _ _ false diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 26b61271..d56becbc 100644 --- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.17 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.17 _ _ false diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 7181897a..92c37d06 100644 --- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.01 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.01 _ _ false diff --git a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 8ad3bfb6..41946866 100644 --- a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_TBE(FC).dat b/static/data/fluo/cyanogen_TBE(FC).dat index c89778fd..d1f397b6 100644 --- a/static/data/fluo/cyanogen_TBE(FC).dat +++ b/static/data/fluo/cyanogen_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false diff --git a/static/data/fluo/cyanogen_TBE.dat b/static/data/fluo/cyanogen_TBE.dat index e5c7f1ff..4a5f2b31 100644 --- a/static/data/fluo/cyanogen_TBE.dat +++ b/static/data/fluo/cyanogen_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false diff --git a/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 37de41a3..00000000 --- a/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 7589eb70..49cad4f6 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index f17bf9c4..54818edd 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index 817a4cc3..33591ae6 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index 4c3caaab..e9656ac3 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 32926a4b..4cc0997e 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index 1bdc3808..a64b7a9c 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index e5459d4f..89a5af86 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 16675e5d..384c6a29 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat index 45037a48..24bc9f0d 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index 4bcc8527..67b1b13f 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 3246b59d..644d520d 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 89df3cdf..9579b557 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat index 50ae2358..65ae3d24 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index c9ead6c0..80785ea0 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index 55f8a809..f645ff8f 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 56c818cc..af16092c 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index a559a9a6..00000000 --- a/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index bf4b2ad2..0d093231 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Diazomethane # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index d619d1fe..4378bd75 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/static/data/fluo/diazomethane_TBE(FC).dat b/static/data/fluo/diazomethane_TBE(FC).dat deleted file mode 100644 index f79b6b2d..00000000 --- a/static/data/fluo/diazomethane_TBE(FC).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index 1e7db9e7..d87610db 100644 --- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : MRCC # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE_CBS.dat b/static/data/fluo/diazomethane_TBE_CBS.dat index b4eb3e3a..631315c3 100644 --- a/static/data/fluo/diazomethane_TBE_CBS.dat +++ b/static/data/fluo/diazomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat index f99baa25..39acc710 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat index a54ea048..92d861c4 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 0b859868..e740acd1 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index dcb80a48..41f1bdbd 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index f765c6fa..dac7a9d6 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index d1341970..f31b46d1 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 235dc9a8..cb0bd03e 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 85ce1533..46f1d0fe 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 352b88fa..9db060d1 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 4c7f1717..260bf24f 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index e9343aa0..55c33270 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 5c9abae6..d44db8c9 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 2eb7a9af..ce2c326a 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index ab2943af..a5fb7eb8 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 30ac4e19..208da107 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 5168a028..fb4730e3 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 3edc061c..8cd9ad2b 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 7b431769..e779e03f 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index a5a74ab9..0a259816 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 97061d45..83f9ecd7 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 563f75d5..054d0858 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index ea9beac7..64c9267e 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index d8bcc1b8..3578b166 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 429fb211..00000000 --- a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index b88e863f..e79fba57 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index e64bdb43..52d33215 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC).dat b/static/data/fluo/formaldehyde_TBE(FC).dat deleted file mode 100644 index c69f0aab..00000000 --- a/static/data/fluo/formaldehyde_TBE(FC).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 3cf8ba2e..ce9afdaf 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE_CBS.dat index 3bc70ffb..ba01ae20 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index 558d3d51..19b5ff39 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index 863c40a3..d87874ec 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index 628555a2..fa8469c0 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index 618de989..87d07157 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index 5fe375b0..a54698fe 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index 2cba0023..c4c81590 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index 56de4f29..e24c94c9 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index 78f61372..fd0d5f27 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index b1d4f4e6..8324445d 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 7ab6fd67..df2ae8ea 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index 307261c4..c17322db 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index d6335641..fb4c78e2 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index 5be9ab9f..6b6c0ac1 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index 63ffb693..99bca1ec 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat index ae13d6b1..b65667a0 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index d0832c5d..e970964e 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index dd5534e2..28f9fcaf 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index a03f68b0..e7018ab0 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index c0eae1ca..00000000 --- a/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 4bd8c446..c59a6de4 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Ketene # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 3ff0daa0..b08ceeeb 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_TBE(FC).dat b/static/data/fluo/ketene_TBE(FC).dat deleted file mode 100644 index c11c3f56..00000000 --- a/static/data/fluo/ketene_TBE(FC).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat index 796275b1..40796d51 100644 --- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : MRCC # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_TBE_CBS.dat b/static/data/fluo/ketene_TBE_CBS.dat index d9de53de..8abd168e 100644 --- a/static/data/fluo/ketene_TBE_CBS.dat +++ b/static/data/fluo/ketene_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat index 3550f752..ed3e2d0b 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat index b8004c89..3c73e69b 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 5a882b69..4f747427 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 84294200..e69dd962 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index 24d375dd..c3089276 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 843a4771..02341461 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 5ccd943c..15a0e6ec 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 29d9858b..e400d43d 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index a08c1d46..dbd2d73f 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index 1050db76..f10953fb 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index e65c945e..9659f43d 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index ec9f9ce5..c2d281bb 100644 --- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index c2a030d9..faea4207 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 945a697e..7e46a3fc 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index cd9bae3b..5824541c 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 3c4bfa12..cb41dca3 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index b9e960f1..9750c8dd 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index d4600586..00000000 --- a/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index b0bb7269..cdb33eac 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 73e74106..c297b53e 100644 --- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false diff --git a/static/data/fluo/nitrosomethane_TBE(FC).dat b/static/data/fluo/nitrosomethane_TBE(FC).dat deleted file mode 100644 index e3b19ffb..00000000 --- a/static/data/fluo/nitrosomethane_TBE(FC).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 7937e2d6..28169b3c 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : MRCC # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE_CBS.dat b/static/data/fluo/nitrosomethane_TBE_CBS.dat index b6380eae..6876e7cc 100644 --- a/static/data/fluo/nitrosomethane_TBE_CBS.dat +++ b/static/data/fluo/nitrosomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 839ae3c7..dfd0187e 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat index f9f82d1c..1350f717 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index ecb7ab5e..00000000 --- a/static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index e8ade9c0..78e30d34 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : MRCC # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_TBE(FC).dat b/static/data/fluo/thioformaldehyde_TBE(FC).dat deleted file mode 100644 index 1221c484..00000000 --- a/static/data/fluo/thioformaldehyde_TBE(FC).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 61480bac..1221c484 100644 --- a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : MRCC # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/static/js/data.js b/static/js/data.js index 30d795b0..50413b08 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -1,14 +1,14 @@ class excitationTypes { - static get VALENCE() { return new excitationType(1<< 1, String.raw`\mathrm{V}`) } - static get RYDBERG() { return new excitationType(1 << 2, String.raw`\mathrm{R}`) } - static get PiPis() { return new excitationType(1 << 3, String.raw`\pi \rightarrow \pi^\star`) } - static get nPis() { return new excitationType(1 << 4, String.raw`n \rightarrow \pi^\star`) } - static get Single() { return new excitationType(1 << 5, "S") } - static get Double() { return new excitationType(1 << 6, "D") } - static get Singlet() { return new excitationType(1 << 7, "1") } - static get Triplet() { return new excitationType(1 << 8, "3") } + static get VALENCE() { return new excitationType(1<< 1, new description("VALENCE")) } + static get RYDBERG() { return new excitationType(1 << 2, new description("RYDBERG")) } + static get PiPis() { return new excitationType(1 << 3, new description(String.raw`\pi \rightarrow \pi^\star`,true)) } + static get nPis() { return new excitationType(1 << 4, new description(String.raw`n \rightarrow \pi^\star`,true)) } + static get Single() { return new excitationType(1 << 5, new description("Single")) } + static get Double() { return new excitationType(1 << 6, new description("Double")) } + static get Singlet() { return new excitationType(1 << 7, new description("Singlet")) } + static get Triplet() { return new excitationType(1 << 8, new description("Triplet")) } // Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648 - static get Others() { return new excitationType(1 << 31, String.raw`\mathrm{Others}`) } + static get Others() { return new excitationType(1 << 31, new description("Others"))} static get All() { return EnumUltils.getAll(this,excitationType)} static GetFlags(value){return EnumUltils.GetFlags(value,this,excitationType)} } @@ -31,19 +31,25 @@ class EnumUltils{ } } -class LaTeXDescribedValueBase { - constructor(value, laTeX) { +class description { + constructor(string,isLaTeX=false) { + this.string = string + this.isLaTeX=isLaTeX + } +} +class DescribedValueBase { + constructor(value, description) { this.Value = value; - this.LaTeX = laTeX + this.description = description } valueOf() { return this.Value; } } -class excitationType extends LaTeXDescribedValueBase{ +class excitationType extends DescribedValueBase{ } -class VertExcitationKind extends LaTeXDescribedValueBase{ +class VertExcitationKind extends DescribedValueBase{ } class code { @@ -81,10 +87,10 @@ class method { return new method(vals[0], null) } } - toString() { + toString(separator="/") { var str = this.name; if (this.basis) { - str = str + '/' + this.basis; + str = str + separator + this.basis; } return str; } @@ -141,7 +147,7 @@ class excitationBase { constructor(initial, final, type = '', T1 = null) { this.initial = initial; this.final = final - this.type = new excitationType(0, type) + this.type = new excitationType(0, new description(type,true)) if (type !== "") { const tys = type.split(";") const arrow = String.raw`\rightarrow` @@ -324,8 +330,8 @@ class dataFileBase { } } class VertExcitationKinds{ - static get Absorbtion() {return new VertExcitationKind(1, String.raw`\mathrm{A}`)} - static get Fluorescence() {return new VertExcitationKind(1<<1, String.raw`\mathrm{F}`)} + static get Absorbtion() {return new VertExcitationKind(1, new description("Absorption"))} + static get Fluorescence() {return new VertExcitationKind(1<<1, new description("Fluorescence"))} static get All() { return EnumUltils.getAll(this,VertExcitationKind)} static GetFlags(value){return EnumUltils.GetFlags(value,this,VertExcitationKind)} } diff --git a/tools/datafileBuilder.py b/tools/datafileBuilder.py index 36fa8c59..1c8340ac 100755 --- a/tools/datafileBuilder.py +++ b/tools/datafileBuilder.py @@ -9,11 +9,12 @@ from lib.Format import Format from TexSoup import TexSoup from lib.data import dataFileBase,dataType import argparse -DEBUG=False parser = argparse.ArgumentParser() parser.add_argument('--file', type=argparse.FileType('r')) parser.add_argument('--defaultType', type=str, choices=[t.name for t in list(dataType)]) parser.add_argument('--format',type=str, choices=[t.name for t in list(Format)],default=Format.LINE.name) +parser.add_argument('--debug', action='store_true', help='Debug mode' +) args = parser.parse_args() print(args) lines=args.file.readlines() @@ -22,7 +23,7 @@ commands=[LaTeX.newCommand(cmd) for cmd in soup.find_all("newcommand")] dat=LaTeX.tabularToData(soup.tabular,commands) scriptpath=Path(sys.argv[0]).resolve() datapath=scriptpath.parents[1]/"static"/"data" -if DEBUG: +if args.debug: datapath=datapath/"test" if not datapath.exists(): datapath.mkdir() diff --git a/tools/lib/data.py b/tools/lib/data.py index 39ff4c4a..3dc16bc4 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -19,7 +19,6 @@ class state: class dataType(IntEnum): ABS=auto() FLUO=auto() - ZPE=auto() class dataFileBase(object): def __init__(self): self.molecule = '' @@ -54,18 +53,22 @@ class dataFileBase(object): st=str(mathsoup) m=re.match(r"^\^(?P\d)(?P[^\s\[(]*)\s*(?:\[(?:\\mathrm{)?(?P\w)(?:})\])?\s*(:?\((?P[^\)]*)\))?",st) seq=m.group("multiplicity","symm") + mul=int(m.group("multiplicity")) + symm=m.group("symm") spgrp=m.group("special") if spgrp is not None and spgrp=="F": trsp=dataType.FLUO else: trsp=default tygrp=m.group("type") - tmplst.append((*seq,trsp,tygrp)) + tmplst.append((mul,symm,trsp,tygrp)) lst=[] for index,item in enumerate(tmplst): - unformfirststate=(str(firstState.multiplicity),firstState.symetry) - count=([unformfirststate]+tmplst[:index+1]).count(item) - lst.append((state(count,int(item[0]),item[1]),item[2],item[3])) + unformfirststate=(firstState.multiplicity,firstState.symetry) + countlst=[unformfirststate]+[(it[0],it[1]) for it in tmplst[:index+1]] + countitem=(item[0],item[1]) + count=countlst.count(countitem) + lst.append((state(count,item[0],item[1]),item[2],item[3])) return lst @staticmethod @@ -84,7 +87,6 @@ class dataFileBase(object): switcher={ dataType.ABS:AbsDataFile, dataType.FLUO:FluoDataFile, - dataType.ZPE:ZPEDataFile } if format==Format.LINE: for col in range(1,np.size(table,1)): @@ -232,7 +234,7 @@ class dataFileBase(object): ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: - mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:14s}{:15s}{:13s}{}\n".format( + mystr=" {:7s} {:6s} {:9s} {:7s} {:5s} {:12s} {:39s} {:13s} {:14s} {:13s}{}\n".format( str(ex.initial.number), str(ex.initial.multiplicity), ex.initial.symetry, @@ -305,26 +307,6 @@ class FluoDataFile(oneStateDataFileBase): def GetFileType(): return dataType.FLUO -class twoStateDataFileBase(dataFileBase): - def __init__(self): - super(twoStateDataFileBase,self).__init__() - self.GS=None - self.ES=None - - def getMetadata(self): - dic=super(twoStateDataFileBase,self).getMetadata() - dic["GS"]= "" if self.GS is None else self.GS.toDataString() - dic["ES"]="" if self.ES is None else self.ES.toDataString() - dic.move_to_end("DOI") - return dic - -class ZPEDataFile(twoStateDataFileBase): - def __init__(self): - super(ZPEDataFile,self).__init__() - - @staticmethod - def GetFileType(): - return dataType.ZPE class excitationBase: def __init__(self,initial, final, **kwargs): diff --git a/tools/metarecover.sh b/tools/metarecover.sh new file mode 100755 index 00000000..24538f2d --- /dev/null +++ b/tools/metarecover.sh @@ -0,0 +1,10 @@ +#!/bin/bash +files=$(git status -s | grep " M " | cut -c4- | grep 'static/data/') +for file in $files; do + show="$(git --no-pager show HEAD~1:$file)" + IFS=$'\n' lines=($show) + for (( i=0; i<=5; i++ )) ;do + line=${lines[i]} + sed -i "$((i+1))s|^.*$|$line|" $file + done +done \ No newline at end of file
    MethodSetMinMaxMeanAbsolute MeanMedianAbsolute MedianRMSVarianceStandard deviationMethodSetMinMaxMSEMAEMedianAbsolute MedianRMSVarianceStandard deviation