mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-10-02 14:30:58 +02:00
deploy: 816e4e6ec1
This commit is contained in:
mveril
parent
1389619261
commit
254ce6edf9
11
data/abs/aminobenzonitrile_ADC(2)_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_ADC(2)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.16 _ _ false
|
||||
11
data/abs/aminobenzonitrile_ADC(2)_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_ADC(2)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.16 _ _ false
|
||||
11
data/abs/aminobenzonitrile_ADC(2.5)_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_ADC(2.5)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.12 _ _ false
|
||||
11
data/abs/aminobenzonitrile_ADC(2.5)_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_ADC(2.5)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.12 _ _ false
|
||||
11
data/abs/aminobenzonitrile_ADC(3)_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_ADC(3)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
11
data/abs/aminobenzonitrile_ADC(3)_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_ADC(3)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
11
data/abs/aminobenzonitrile_BSE@HF_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_BSE@HF_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.22 _ _ false
|
||||
11
data/abs/aminobenzonitrile_BSE@HF_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_BSE@HF_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.22 _ _ false
|
||||
11
data/abs/aminobenzonitrile_BSE@PBE0_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_BSE@PBE0_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.11 _ _ false
|
||||
11
data/abs/aminobenzonitrile_BSE@PBE0_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_BSE@PBE0_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.11 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CC2_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_CC2_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CC2_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CC2_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CC3_cc-pVDZ.dat
Normal file
11
data/abs/aminobenzonitrile_CC3_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CC3_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_CC3_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CC3_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CC3_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.32 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.32 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSDR(3)_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSDR(3)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSDR(3)_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSDR(3)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSDT-3_aug-cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.13 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSDT-3_cc-pVDZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSDT-3_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.43 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSDT-3_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSDT-3_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.30 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSDT-3_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSDT-3_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.30 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSDT_cc-pVDZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSDT_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSD_aug-cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.23 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSD_cc-pVDZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSD_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSD_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSD_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CCSD_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CCSD_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CIS(D)_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_CIS(D)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false
|
||||
11
data/abs/aminobenzonitrile_CIS(D)_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_CIS(D)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false
|
||||
11
data/abs/aminobenzonitrile_EOM-MP2_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_EOM-MP2_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.61 _ _ false
|
||||
11
data/abs/aminobenzonitrile_EOM-MP2_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_EOM-MP2_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.61 _ _ false
|
||||
11
data/abs/aminobenzonitrile_RPA(D)_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_RPA(D)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.21 _ _ false
|
||||
11
data/abs/aminobenzonitrile_RPA(D)_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_RPA(D)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.21 _ _ false
|
||||
11
data/abs/aminobenzonitrile_SOPPA_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_SOPPA_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.62 _ _ false
|
||||
11
data/abs/aminobenzonitrile_SOPPA_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_SOPPA_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.62 _ _ false
|
||||
11
data/abs/aminobenzonitrile_TBE_aug-cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_TBE_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVQZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
11
data/abs/aminobenzonitrile_TBE_aug-cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
11
data/abs/aminobenzonitrile_TBE_cc-pVQZ.dat
Normal file
11
data/abs/aminobenzonitrile_TBE_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
11
data/abs/aminobenzonitrile_TBE_cc-pVTZ.dat
Normal file
11
data/abs/aminobenzonitrile_TBE_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
11
data/abs/aminobenzonitrile_exp.dat
Normal file
11
data/abs/aminobenzonitrile_exp.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Experimental,CBS
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.76 _ _ false
|
||||
11
data/abs/aniline_ADC(2)_cc-pVQZ.dat
Normal file
11
data/abs/aniline_ADC(2)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.79 _ _ false
|
||||
11
data/abs/aniline_ADC(2)_cc-pVTZ.dat
Normal file
11
data/abs/aniline_ADC(2)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.79 _ _ false
|
||||
11
data/abs/aniline_ADC(2.5)_cc-pVQZ.dat
Normal file
11
data/abs/aniline_ADC(2.5)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false
|
||||
11
data/abs/aniline_ADC(2.5)_cc-pVTZ.dat
Normal file
11
data/abs/aniline_ADC(2.5)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false
|
||||
11
data/abs/aniline_ADC(3)_cc-pVQZ.dat
Normal file
11
data/abs/aniline_ADC(3)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.74 _ _ false
|
||||
11
data/abs/aniline_ADC(3)_cc-pVTZ.dat
Normal file
11
data/abs/aniline_ADC(3)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.74 _ _ false
|
||||
11
data/abs/aniline_BSE@HF_cc-pVQZ.dat
Normal file
11
data/abs/aniline_BSE@HF_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false
|
||||
11
data/abs/aniline_BSE@HF_cc-pVTZ.dat
Normal file
11
data/abs/aniline_BSE@HF_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false
|
||||
11
data/abs/aniline_BSE@PBE0_cc-pVQZ.dat
Normal file
11
data/abs/aniline_BSE@PBE0_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false
|
||||
11
data/abs/aniline_BSE@PBE0_cc-pVTZ.dat
Normal file
11
data/abs/aniline_BSE@PBE0_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false
|
||||
11
data/abs/aniline_CC2_cc-pVQZ.dat
Normal file
11
data/abs/aniline_CC2_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
11
data/abs/aniline_CC2_cc-pVTZ.dat
Normal file
11
data/abs/aniline_CC2_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
11
data/abs/aniline_CC3_cc-pVDZ.dat
Normal file
11
data/abs/aniline_CC3_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.04 _ _ false
|
||||
11
data/abs/aniline_CC3_cc-pVQZ.dat
Normal file
11
data/abs/aniline_CC3_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
11
data/abs/aniline_CC3_cc-pVTZ.dat
Normal file
11
data/abs/aniline_CC3_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
11
data/abs/aniline_CCSD(T)(a)*_cc-pVQZ.dat
Normal file
11
data/abs/aniline_CCSD(T)(a)*_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false
|
||||
11
data/abs/aniline_CCSD(T)(a)*_cc-pVTZ.dat
Normal file
11
data/abs/aniline_CCSD(T)(a)*_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false
|
||||
11
data/abs/aniline_CCSDR(3)_cc-pVQZ.dat
Normal file
11
data/abs/aniline_CCSDR(3)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
11
data/abs/aniline_CCSDR(3)_cc-pVTZ.dat
Normal file
11
data/abs/aniline_CCSDR(3)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
11
data/abs/aniline_CCSDT-3_aug-cc-pVTZ.dat
Normal file
11
data/abs/aniline_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false
|
||||
11
data/abs/aniline_CCSDT-3_cc-pVDZ.dat
Normal file
11
data/abs/aniline_CCSDT-3_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.08 _ _ false
|
||||
11
data/abs/aniline_CCSDT-3_cc-pVQZ.dat
Normal file
11
data/abs/aniline_CCSDT-3_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
11
data/abs/aniline_CCSDT-3_cc-pVTZ.dat
Normal file
11
data/abs/aniline_CCSDT-3_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
11
data/abs/aniline_CCSDT_cc-pVDZ.dat
Normal file
11
data/abs/aniline_CCSDT_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.05 _ _ false
|
||||
11
data/abs/aniline_CCSD_aug-cc-pVTZ.dat
Normal file
11
data/abs/aniline_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.60 _ _ false
|
||||
11
data/abs/aniline_CCSD_cc-pVDZ.dat
Normal file
11
data/abs/aniline_CCSD_cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.16 _ _ false
|
||||
11
data/abs/aniline_CCSD_cc-pVQZ.dat
Normal file
11
data/abs/aniline_CCSD_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.99 _ _ false
|
||||
11
data/abs/aniline_CCSD_cc-pVTZ.dat
Normal file
11
data/abs/aniline_CCSD_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.99 _ _ false
|
||||
11
data/abs/aniline_CIS(D)_cc-pVQZ.dat
Normal file
11
data/abs/aniline_CIS(D)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.19 _ _ false
|
||||
11
data/abs/aniline_CIS(D)_cc-pVTZ.dat
Normal file
11
data/abs/aniline_CIS(D)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.19 _ _ false
|
||||
11
data/abs/aniline_EOM-MP2_cc-pVQZ.dat
Normal file
11
data/abs/aniline_EOM-MP2_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.12 _ _ false
|
||||
11
data/abs/aniline_EOM-MP2_cc-pVTZ.dat
Normal file
11
data/abs/aniline_EOM-MP2_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.12 _ _ false
|
||||
11
data/abs/aniline_RPA(D)_cc-pVQZ.dat
Normal file
11
data/abs/aniline_RPA(D)_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false
|
||||
11
data/abs/aniline_RPA(D)_cc-pVTZ.dat
Normal file
11
data/abs/aniline_RPA(D)_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false
|
||||
11
data/abs/aniline_SOPPA_cc-pVQZ.dat
Normal file
11
data/abs/aniline_SOPPA_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.27 _ _ false
|
||||
11
data/abs/aniline_SOPPA_cc-pVTZ.dat
Normal file
11
data/abs/aniline_SOPPA_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.27 _ _ false
|
||||
11
data/abs/aniline_TBE_aug-cc-pVQZ.dat
Normal file
11
data/abs/aniline_TBE_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVQZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.48 _ _ false
|
||||
11
data/abs/aniline_TBE_aug-cc-pVTZ.dat
Normal file
11
data/abs/aniline_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.50 _ _ false
|
||||
11
data/abs/aniline_TBE_cc-pVQZ.dat
Normal file
11
data/abs/aniline_TBE_cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false
|
||||
11
data/abs/aniline_TBE_cc-pVTZ.dat
Normal file
11
data/abs/aniline_TBE_cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false
|
||||
11
data/abs/aniline_exp.dat
Normal file
11
data/abs/aniline_exp.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Experimental,CBS
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false
|
||||
12
data/abs/azulene_ADC(2)_cc-pVQZ.dat
Normal file
12
data/abs/azulene_ADC(2)_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.86 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.67 _ _ false
|
||||
12
data/abs/azulene_ADC(2)_cc-pVTZ.dat
Normal file
12
data/abs/azulene_ADC(2)_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.86 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.67 _ _ false
|
||||
12
data/abs/azulene_ADC(2.5)_cc-pVQZ.dat
Normal file
12
data/abs/azulene_ADC(2.5)_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.75 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.56 _ _ false
|
||||
12
data/abs/azulene_ADC(2.5)_cc-pVTZ.dat
Normal file
12
data/abs/azulene_ADC(2.5)_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.75 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.56 _ _ false
|
||||
12
data/abs/azulene_ADC(3)_cc-pVQZ.dat
Normal file
12
data/abs/azulene_ADC(3)_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.65 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.45 _ _ false
|
||||
12
data/abs/azulene_ADC(3)_cc-pVTZ.dat
Normal file
12
data/abs/azulene_ADC(3)_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.65 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.45 _ _ false
|
||||
12
data/abs/azulene_BSE@HF_cc-pVQZ.dat
Normal file
12
data/abs/azulene_BSE@HF_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.57 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.64 _ _ false
|
||||
12
data/abs/azulene_BSE@HF_cc-pVTZ.dat
Normal file
12
data/abs/azulene_BSE@HF_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.57 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.64 _ _ false
|
||||
12
data/abs/azulene_BSE@PBE0_cc-pVQZ.dat
Normal file
12
data/abs/azulene_BSE@PBE0_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.45 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.40 _ _ false
|
||||
12
data/abs/azulene_BSE@PBE0_cc-pVTZ.dat
Normal file
12
data/abs/azulene_BSE@PBE0_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.45 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.40 _ _ false
|
||||
12
data/abs/azulene_CC2_cc-pVQZ.dat
Normal file
12
data/abs/azulene_CC2_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.94 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false
|
||||
12
data/abs/azulene_CC2_cc-pVTZ.dat
Normal file
12
data/abs/azulene_CC2_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.94 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false
|
||||
12
data/abs/azulene_CC3_cc-pVDZ.dat
Normal file
12
data/abs/azulene_CC3_cc-pVDZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.60 _ _ false
|
||||
12
data/abs/azulene_CC3_cc-pVQZ.dat
Normal file
12
data/abs/azulene_CC3_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.88 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.52 _ _ false
|
||||
12
data/abs/azulene_CC3_cc-pVTZ.dat
Normal file
12
data/abs/azulene_CC3_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.88 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.52 _ _ false
|
||||
12
data/abs/azulene_CCSD(T)(a)*_cc-pVQZ.dat
Normal file
12
data/abs/azulene_CCSD(T)(a)*_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false
|
||||
12
data/abs/azulene_CCSD(T)(a)*_cc-pVTZ.dat
Normal file
12
data/abs/azulene_CCSD(T)(a)*_cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false
|
||||
12
data/abs/azulene_CCSDR(3)_cc-pVQZ.dat
Normal file
12
data/abs/azulene_CCSDR(3)_cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.68 _ _ false
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user