From 85d48a336e6eb160ac4ec304dc5b3538e9bf936c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 27 Feb 2020 12:11:00 +0100 Subject: [PATCH] Fix infinity doublon --- .../acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 12 ----------- .../abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../acetylene_CIS(D-infty)_aug-cc-pVTZ.dat | 15 ------------- .../abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat | 15 ------------- .../data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat | 6 +++--- ...> carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat} | 0 .../cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat | 14 ------------- .../abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 17 --------------- .../abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 6 +++--- .../dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat | 21 ------------------- .../abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat | 16 -------------- .../data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../formamide_CIS(D-infty)_aug-cc-pVTZ.dat | 16 -------------- .../abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat | 10 ++++----- ...ogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat | 11 ---------- .../hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- ...rogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat | 14 ------------- .../hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat | 17 --------------- .../data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 6 +++--- .../methanimine_CIS(D-infty)_aug-cc-pVTZ.dat | 12 ----------- .../abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- ...oformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 16 -------------- .../thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../acetylene_CIS(D-infty)_aug-cc-pVTZ.dat | 12 ----------- .../fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 11 ---------- .../fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat | 11 ---------- .../data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- ...itrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 11 ---------- .../nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- ...oformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 11 ---------- .../thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- 37 files changed, 42 insertions(+), 294 deletions(-) delete mode 100644 static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat rename static/data/abs/{carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat => carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat} (100%) delete mode 100644 static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat 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 191bdd86..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^{\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_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index a3338858..8214be57 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # 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 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/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 e0f40248..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 @@ -11,5 +11,5 @@ 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 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ 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/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat similarity index 100% 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 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/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 d5ebd8c0..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 @@ -14,4 +14,4 @@ 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/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 4dab7dd1..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^{\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_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index 63d8bd57..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^{\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 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ 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/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/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_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 817721d6..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^{\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_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index 625cf769..7db103ff 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # 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 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 928b4b9d..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 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/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 193dcc56..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^{\prime\prime} (\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 09c95911..0d093231 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +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 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 e1173db9..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^{\prime\prime} (\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 2b621aca..c59a6de4 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +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 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 d58a3c66..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^{\prime\prime} (\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 bfe6ee0d..cdb33eac 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,8 +1,8 @@ # 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 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