From 27bdd91696a522b0783cea8ea9804d0be33545b2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 23 Sep 2020 15:52:12 +0200 Subject: [PATCH] Fix ADC(2.5) for QUEST#1,1 --- ...cetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 12 ++++++++++ .../acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 15 ++++++++++++ .../ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat | 15 ++++++++++++ ...yclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +++++++++++ ...iazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++++ .../dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++++ .../ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 16 +++++++++++++ ...ormaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 23 +++++++++++++++++++ .../formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat | 13 +++++++++++ ...en_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 +++++++++ ...gen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +++++++++++ .../abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++++ ...methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 12 ++++++++++ ...rosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +++++++++++ ...ocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat | 12 ++++++++++ ...ormaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 16 +++++++++++++ .../abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat | 16 +++++++++++++ 17 files changed, 258 insertions(+) create mode 100644 static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat diff --git a/static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..43265ade --- /dev/null +++ b/static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..74fe8c56 --- /dev/null +++ b/static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false diff --git a/static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..43a10a9f --- /dev/null +++ b/static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 6.52 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a9c29c4c --- /dev/null +++ b/static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 6.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8ec6be41 --- /dev/null +++ b/static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.29 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e37cef92 --- /dev/null +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.69 _ _ false diff --git a/static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e93be117 --- /dev/null +++ b/static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..88c65331 --- /dev/null +++ b/static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 _ _ 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) 9.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false diff --git a/static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..900ea058 --- /dev/null +++ b/static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4b404390 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f9f8afd7 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..954a9429 --- /dev/null +++ b/static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ba877be3 --- /dev/null +++ b/static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9cacf9ec --- /dev/null +++ b/static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.94 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..354e5faa --- /dev/null +++ b/static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 7.08 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fc3c0036 --- /dev/null +++ b/static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/static/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4690c9a7 --- /dev/null +++ b/static/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.43 _ _ false