From a15ed69954112c145da82086f37dd9d963928281 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 23 Sep 2020 18:42:28 +0200 Subject: [PATCH] Add QUEST#3 ADC(2.5) data --- .../acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat | 17 +++++++++++++ .../acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ ...noacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +++++++++++ ...ormaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +++++++++++ .../cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ ...opentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ ...openethione_ADC(2.5)_aug-cc-pVTZ_addon.dat | 20 +++++++++++++++ ...lopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat | 21 ++++++++++++++++ ...diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +++++++++++ .../abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat | 20 +++++++++++++++ .../glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat | 17 +++++++++++++ .../isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ ...yclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat | 14 +++++++++++ .../pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 22 ++++++++++++++++ .../pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 24 ++++++++++++++++++ .../pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 20 +++++++++++++++ .../pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat | 20 +++++++++++++++ .../tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 25 +++++++++++++++++++ ...thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat | 17 +++++++++++++ .../thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 21 ++++++++++++++++ ...hiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat | 23 +++++++++++++++++ ...noacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 ++++++++ 29 files changed, 507 insertions(+) create mode 100644 static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat diff --git a/static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1e85569d --- /dev/null +++ b/static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 4.44 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c5d1e84e --- /dev/null +++ b/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 3.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false diff --git a/static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..da75abce --- /dev/null +++ b/static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6ce05b7c --- /dev/null +++ b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b29954e2 --- /dev/null +++ b/static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..98e4e7a8 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..48a79029 --- /dev/null +++ b/static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 6.28 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5cc7d034 --- /dev/null +++ b/static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 5.42 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d9bcb7ed --- /dev/null +++ b/static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 3.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.29 _ _ 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) 5.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7c1dc806 --- /dev/null +++ b/static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false diff --git a/static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..cedf0b81 --- /dev/null +++ b/static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 5.22 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..446da057 --- /dev/null +++ b/static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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}; \pi \rightarrow 3s) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ 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) 7.19 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.53 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d08b5818 --- /dev/null +++ b/static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..74913d91 --- /dev/null +++ b/static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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{R}; \pi \rightarrow 3s) 5.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.64 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false diff --git a/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1784dbdf --- /dev/null +++ b/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c7ddb0b0 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..844ce03a --- /dev/null +++ b/static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 3.79 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..054327a1 --- /dev/null +++ b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7753d6e2 --- /dev/null +++ b/static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d2c98d8c --- /dev/null +++ b/static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ede17829 --- /dev/null +++ b/static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ 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{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ 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) 4.88 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..95881463 --- /dev/null +++ b/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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}; \pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ffb20721 --- /dev/null +++ b/static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8cfff359 --- /dev/null +++ b/static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 2.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.56 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.34 _ _ false diff --git a/static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c667a7a8 --- /dev/null +++ b/static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ 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) 5.96 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8ce04c7b --- /dev/null +++ b/static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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) 1.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0a932380 --- /dev/null +++ b/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# 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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.77 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8a3682e2 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.25 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..71df4ae0 --- /dev/null +++ b/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false