From a21d98b0eabfc7eefb1a07aee91195da30496abf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 4 Feb 2020 13:49:11 +0100 Subject: [PATCH] Add data for cyanogen --- static/data/abs/cyanogen_CC3_6-31+G(d).dat | 13 ++++ .../abs/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" | 13 ++++ .../abs/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" | 13 ++++ .../abs/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" | 13 ++++ .../abs/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" | 13 ++++ static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat | 13 ++++ .../cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" | 12 ++++ static/data/abs/cyanogen_CCSDT_6-31+G(d).dat | 13 ++++ .../cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" | 13 ++++ .../cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" | 13 ++++ static/data/abs/cyanogen_Exp.$^d$_Litt..dat | 13 ++++ static/data/abs/cyanogen_FCI_6-31+G(d).dat | 13 ++++ .../abs/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" | 13 ++++ .../cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" | 13 ++++ static/data/data.tex | 68 +++++++++++++++++++ static/data/fluo/cyanogen_CC3_6-31+G(d).dat | 11 +++ .../cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" | 11 +++ .../cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" | 11 +++ .../cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" | 11 +++ .../cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" | 11 +++ .../data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat | 11 +++ .../cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" | 11 +++ static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat | 11 +++ .../cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" | 11 +++ .../cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" | 11 +++ static/data/fluo/cyanogen_FCI_6-31+G(d).dat | 11 +++ .../cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" | 11 +++ .../cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" | 11 +++ 28 files changed, 392 insertions(+) create mode 100644 static/data/abs/cyanogen_CC3_6-31+G(d).dat create mode 100644 "static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" create mode 100644 "static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" create mode 100644 "static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat create mode 100644 "static/data/abs/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" create mode 100644 static/data/abs/cyanogen_CCSDT_6-31+G(d).dat create mode 100644 "static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/abs/cyanogen_Exp.$^d$_Litt..dat create mode 100644 static/data/abs/cyanogen_FCI_6-31+G(d).dat create mode 100644 "static/data/abs/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/abs/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/data.tex create mode 100644 static/data/fluo/cyanogen_CC3_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" create mode 100644 "static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" create mode 100644 "static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" create mode 100644 static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/fluo/cyanogen_FCI_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/fluo/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" diff --git a/static/data/abs/cyanogen_CC3_6-31+G(d).dat b/static/data/abs/cyanogen_CC3_6-31+G(d).dat new file mode 100644 index 00000000..db439795 --- /dev/null +++ b/static/data/abs/cyanogen_CC3_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.62 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git "a/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" new file mode 100644 index 00000000..4997b69a --- /dev/null +++ "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pV5Z +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git "a/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..22b45b7b --- /dev/null +++ "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git "a/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" new file mode 100644 index 00000000..f75be88f --- /dev/null +++ "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git "a/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..5f47844d --- /dev/null +++ "b/static/data/abs/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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 diff --git a/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..d05e63a7 --- /dev/null +++ b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.62 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.94 _ _ false diff --git "a/static/data/abs/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..6dc0bb38 --- /dev/null +++ "b/static/data/abs/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,12 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDTQ,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.51 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a9df16a5 --- /dev/null +++ b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.63 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.89 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git "a/static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..bed6036f --- /dev/null +++ "b/static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.78 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git "a/static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" "b/static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..e6c4a73c --- /dev/null +++ "b/static/data/abs/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.40 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.67 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_Exp.$^d$_Litt..dat b/static/data/abs/cyanogen_Exp.$^d$_Litt..dat new file mode 100644 index 00000000..cb789bd0 --- /dev/null +++ b/static/data/abs/cyanogen_Exp.$^d$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : Exp.$^d$,Litt. +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 5.63 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false diff --git a/static/data/abs/cyanogen_FCI_6-31+G(d).dat b/static/data/abs/cyanogen_FCI_6-31+G(d).dat new file mode 100644 index 00000000..7da24778 --- /dev/null +++ b/static/data/abs/cyanogen_FCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.58 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git "a/static/data/abs/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..6dfd27e0 --- /dev/null +++ "b/static/data/abs/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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^- _ 6.44 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.74 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.87 _ _ false diff --git "a/static/data/abs/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" "b/static/data/abs/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..16617909 --- /dev/null +++ "b/static/data/abs/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : NEVPT2,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (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/data.tex b/static/data/data.tex new file mode 100644 index 00000000..c7b208bd --- /dev/null +++ b/static/data/data.tex @@ -0,0 +1,68 @@ +\newcommand{\titou}[1]{\textcolor{purple}{#1}} +\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\trash}[1]{\textcolor{purple}{\sout{#1}}} +\newcommand{\multicolumn}{\multicolumn} +\newcommand{\mr}{\multirow} +\newcommand{\ra}{\rightarrow} +\newcommand{\eg}{\textit{e.g.}} +\newcommand{\ie}{\textit{i.e.}} +\newcommand{\EFCI}{E_\text{FCI}} +\newcommand{\EexCI}{E_\text{exCI}} +\newcommand{\ESCI}{E_\text{SCI}} +\newcommand{\EPT}{E_\text{PT2}} +\newcommand{\PsiSCI}{\Psi_\text{SCI}} +\newcommand{\Ndet}{N_\text{det}} +\newcommand{\ex}[6]{$^{#1}#2_{#3}^{#4}(#5 \ra #6)$} +\newcommand{\Td}{\%T_1} +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\NEV}{NEVPT2} +\newcommand{\PNEV}{PC-NEVPT2} +\newcommand{\SNEV}{SC-NEVPT2} +\newcommand{\AD}{ADC(2)} +\newcommand{\AT}{ADC(3)} +\newcommand{\CCD}{CC2} +\newcommand{\CCSD}{CCSD} +\newcommand{\STEOM}{STEOM-CCSD} +\newcommand{\CCT}{CC3} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CCSDTQP}{CCSDTQP} +\newcommand{\CI}{CI} +\newcommand{\SCI}{SCI} +\newcommand{\exCI}{exCI} +\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{\AVFZ}{\emph{aug}-cc-pV5Z} +\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ} +\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ} +\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z} +\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} +\newcommand{\IneV}[1]{#1 eV} +\newcommand{\InAU}[1]{#1 a.u.} +\newcommand{\InAA}[1]{#1 \AA} +\newcommand{\MaxP}{Max($+$)} +\newcommand{\MaxN}{Max($-$)} +\newcommand{\pis}{\pi^\star} +\newcommand{\Ryd}{\mathrm{R}} +\newcommand{\Val}{\mathrm{V}} +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\'e Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France} +\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France} +\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy} + +\begin{tabular}{l|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}|p{.5cm}|p{.6cm}p{.6cm}} + & \multicolumn{14}{c}{Cyanogen}\\ + & \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ}& \multicolumn{3}{c}{\AVTZ} & \multicolumn{1}{c}{\AVQZ} & \multicolumn{1}{c}{\AVPZ} & \multicolumn{1}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI}& {\CCT} & {\CCSDT} & {\NEV}& {\CCT} & {\CCT}& Exp.$^d$ \\ +\hline +$^1\Sigma_u^-$ &6.62&6.63&6.62&6.58$\pm$0.03 &6.52&6.52&6.51&6.44$\pm$0.08 &6.39&6.40&6.32& 6.38 &6.38 &5.63\\ +$^1\Delta_u$ &6.88&6.89&6.88&6.87$\pm$0.02 &6.77&6.78&6.77&6.74$\pm$0.04 &6.66&6.67&6.66& 6.64 &6.64 &5.99\\ +$^3\Sigma_u^+$ &4.92&4.92&4.94&4.91$\pm$0.06 &4.89&4.89& &4.87$\pm$0.07 &4.90&4.89&4.88& 4.91 &4.91 &4.13\\ +$^1\Sigma_u^-[\mathrm{F}]^c$ &5.27&5.28&5.26&5.31$\pm$0.05 &5.19&5.20&5.18&5.26$\pm$0.09 &5.06&5.07&4.97& 5.05 &5.05 & \\ +\end{tabular} \ No newline at end of file diff --git a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat new file mode 100644 index 00000000..24b1eb30 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" new file mode 100644 index 00000000..b7c9298d --- /dev/null +++ "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pV5Z.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pV5Z +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..d489780a --- /dev/null +++ "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" new file mode 100644 index 00000000..76259392 --- /dev/null +++ "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVQZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVQZ +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..7321d914 --- /dev/null +++ "b/static/data/fluo/cyanogen_CC3_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# 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 diff --git a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..0103e369 --- /dev/null +++ b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..3e02769f --- /dev/null +++ "b/static/data/fluo/cyanogen_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDTQ,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# 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 diff --git a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..31da31fb --- /dev/null +++ b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..2dbb933a --- /dev/null +++ "b/static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" "b/static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..5f6cc17b --- /dev/null +++ "b/static/data/fluo/cyanogen_CCSDT_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# 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 diff --git a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat new file mode 100644 index 00000000..f2a4b3db --- /dev/null +++ b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..e6f6eec6 --- /dev/null +++ "b/static/data/fluo/cyanogen_FCI_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# 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 diff --git "a/static/data/fluo/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" "b/static/data/fluo/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..d2353db4 --- /dev/null +++ "b/static/data/fluo/cyanogen_NEVPT2_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : NEVPT2,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# 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