loos/srDFT_Ex
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

Moar results

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-05-22 23:38:48 +02:00
parent 643e68a43b
commit 91820bae99
2 changed files with 93 additions and 73 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

BIN
Data/.DS_Store vendored
View File

Binary file not shown.

142
Manuscript/Ex-srDFT.tex
View File

@ -369,6 +369,70 @@ The FC density-based correction is used consistently with the FC approximation i
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
\\
\hline
Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.02
& -0.04 & -0.02 & 0.00
& -0.07 & -0.03 & 0.00
& -0.07 & -0.03 & 0.00
\\
& $1\,^{1}A_{1} \ra 1\,^{1}E$ & Ryd. & 8.21 & -0.13 & -0.05 & 0.01
& 0.01 & 0.00 & 0.04
& -0.03 & -0.01 & 0.03
& -0.03 & 0.00 & 0.03
\\
& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.49
& 1.17 & 0.73 & 0.75
& 1.13 & 0.72 & 0.74
& 1.13 & 0.71 & 0.78
\\
& $1\,^{1}A_{1} \ra 2\,^{1}A_{2}$ & Ryd. & 8.65 & 1.22 & 0.77 & 0.60
& 1.17 & 0.73 & 0.75
& 1.13 & 0.72 & 0.74
& 1.13 & 0.71 & 0.78
\\
& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 9.19 & -0.18 & -0.06 & -0.02
& 1.36 & 0.83 & 0.63
& 1.33 & 0.81 & 0.62
& 1.32 & 0.81 & 0.61
\\
\\
Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00
& 0.02 & -0.02 & -0.02
& 0.13 & 0.02 & 0.00
& 0.15 & 0.03 & 0.00
\\
& $1\,^{1}\Sigma_g^+ \ra 2\,^{1}\Sigma_g^+$ & Val. & 2.40 & 0.10 & 0.02 & 0.00
& 0.02 & -0.03 & -0.02
& 0.09 & 0.01 & 0.00
& 0.11 & 0.02 & 0.00
\\
\\
Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02
& 0.13 & 0.06 & 0.06
& 0.11 & 0.04 & 0.05
& 0.10 & 0.05 & 0.06
\\
\\
Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.00 & 0.08 & 0.05
& 0.15 & 0.12 & 0.07
& 0.14 & 0.11 & 0.07
& 0.14 & 0.11 & 0.07
\\
& $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & 0.00 & -0.05 & 0.00
& -0.12 & 0.01 & 0.03
& -0.14 & 0.00 & 0.03
& -0.14 & 0.01 & 0.03
\\
& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.01 & 0.07 & 0.05
& 0.18 & 0.12 & 0.08
& 0.20 & 0.13 & 0.08
& 0.19 & 0.13 & 0.08
\\
& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.04 & -0.05 & -0.01
& 0.07 & 0.02 & 0.03
& 0.09 & 0.03 & 0.03
& 0.07 & 0.04 & 0.04
\\
\\
Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70 & -0.17 & -0.07 & -0.02
& 0.01 & 0.00 & 0.02
& -0.02 & -0.01 & 0.00
@ -398,63 +462,9 @@ The FC density-based correction is used consistently with the FC approximation i
& 0.07 & 0.02 & 0.03
& 0.09 & 0.03 & 0.03
& 0.06 & 0.03 & 0.04
\\
\\
Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00
& 0.02 & -0.02 & -0.02
& 0.13 & 0.02 & 0.00
& 0.15 & 0.03 & 0.00
\\
& $1\,^{1}\Sigma_g^+ \ra 2\,^{1}\Sigma_g^+$ & Val. & 2.40 & 0.10 & 0.02 & 0.00
& 0.02 & -0.03 & -0.02
& 0.09 & 0.01 & 0.00
& 0.11 & 0.02 & 0.00
\\
\\
Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.19 & 0.08 & 0.05
& 0.34 & 0.12 & 0.07
& 0.33 & 0.11 & 0.07
& 0.33 & 0.11 & 0.07
\\
& $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & -0.19 & -0.05 & 0.00
& -0.12 & 0.01 & 0.03
& -0.14 & 0.00 & 0.03
& -0.14 & 0.01 & 0.03
\\
& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.16 & 0.07 & 0.05
& 0.33 & 0.12 & 0.08
& 0.35 & 0.13 & 0.08
& 0.34 & 0.34 & 0.08
\\
& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.19 & -0.05 & -0.01
& -0.08 & 0.02 & 0.03
& -0.06 & 0.03 & 0.03
& -0.08 & 0.04 & 0.04
\\
\\
Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.02
& -0.04 & -0.02 & 0.00
& -0.07 & -0.03 & 0.00
& -0.07 & -0.03 & 0.00
\\
& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.49
& 1.17 & 0.73 & 0.75
& 1.13 & 0.72 & 0.74
& 1.13 & 0.71 & 0.78
\\
& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 6.37 & -0.18 & -0.06 & -0.02
& -0.03 & 0.00 & 0.03
& -0.07 & 0.02 & 0.00
& -0.07 & -0.01 & 0.00
\\
\\
Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02
& 0.13 & 0.06 & 0.06
& 0.11 & 0.04 & 0.05
& 0.10 & 0.05 & 0.06
\end{tabular}
\end{ruledtabular}
\fnt[1]{Doubly-excited states of $(\pi,\pi) \ra (\pis,\pis)$ character.}
\fnt[1]{Doubly-excited states of $(\pi,\pi) \ra (\si,\si)$ character.}
\fnt[2]{CT stands for charge transfer.}
\end{table*}
\end{squeezetable}
@ -488,9 +498,9 @@ The FC density-based correction is used consistently with the FC approximation i
& 0.11 & 0.00
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Delta_{u}$ & Val. & 7.44 & 0.07 & 0.00
& 0.04 &
& 0.12 &
& 0.11 &
& 0.04 & -0.01
& 0.12 & 0.02
& 0.11 & 0.02
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{+}$ & Val. & 5.56 & -0.06 & -0.03
& 0.07 & 0.02
@ -498,9 +508,9 @@ The FC density-based correction is used consistently with the FC approximation i
& 0.02 & 0.00
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Delta_{u}$ & Val. & 6.40 & 0.06 & 0.00
& 0.10 &
& 0.14 &
& 0.12 &
& 0.10 & 0.02
& 0.14 & 0.03
& 0.12 & 0.03
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{-}$ & Val. & 7.09 & 0.05 & -0.01
& & 0.00
@ -527,6 +537,16 @@ The FC density-based correction is used consistently with the FC approximation i
& 0.07 & 0.03
& 0.10 & 0.04
& 0.08 & 0.04
\\
& $1\,^{1}A_{1g} \ra 1\,^{3}B_{3u}$ & Val. & 7.28 & -0.12 & -0.04
& -0.03 & 0.00
& 0.00 & 0.00
& 0.00 & 0.02
\\
& $1\,^{1}A_{1g} \ra 1\,^{3}B_{1g}$ & Val. & 8.00 & -0.07 & -0.01
& 0.01 & 0.03
& 0.04 & 0.03
& 0.05 & 0.04
\\
\\
Formaldehyde& $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Val. & 3.97 & 0.02 & 0.01