From fb63d930b9ea4d4f6465281338868389c0d6ec8b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 23 Sep 2020 18:39:26 +0200 Subject: [PATCH] Add fluorescence data for ADC(2.5) QUEST#1 --- static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++++++++ .../fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 12 ++++++++++++ .../data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat | 11 +++++++++++ .../fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 +++++++++++ .../data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat | 11 +++++++++++ .../fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 +++++++++++ static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat | 11 +++++++++++ .../data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 +++++++++++ .../fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat | 11 +++++++++++ .../nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 +++++++++++ .../fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat | 11 +++++++++++ .../thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat | 11 +++++++++++ 12 files changed, 134 insertions(+) create mode 100644 static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat diff --git a/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..94fb2064 --- /dev/null +++ b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# 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 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..39d8a6d0 --- /dev/null +++ b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# 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_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..93227df5 --- /dev/null +++ b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# 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 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3cb67930 --- /dev/null +++ b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..46447569 --- /dev/null +++ b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# 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 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..34d4ca75 --- /dev/null +++ b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# 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_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d76056b --- /dev/null +++ b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# 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 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5f7725c0 --- /dev/null +++ b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# 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_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..72ee8527 --- /dev/null +++ b/static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# 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 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.48 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3e2bd1b4 --- /dev/null +++ b/static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# 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_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.48 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..511a2aac --- /dev/null +++ b/static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# 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 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..58d3e98c --- /dev/null +++ b/static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# 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_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false