mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-23 21:03:54 +01:00
Remove IsSupporting
This commit is contained in:
parent
cc330aae66
commit
e21750c8b0
@ -245,7 +245,7 @@ When the debug flag is used instead of `data/` the root of output directory is `
|
||||
# code : codename,[version]
|
||||
# method : method,[basis]
|
||||
# geom : method,[basis]
|
||||
# DOI : DOI,[isSupporting]
|
||||
# DOI : DOI
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
@ -255,6 +255,6 @@ When the debug flag is used instead of `data/` the root of output directory is `
|
||||
|
||||
When each value are number spin value are integer symmetry and excitation type are standard LaTeX
|
||||
|
||||
isSupporting and isUnsafe are boolean corrresponded to `JavaScript` boolean values `true` or `false`
|
||||
isUnsafe is boolean corrresponded to `JavaScript` boolean values `true` or `false`
|
||||
|
||||
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),d-aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),t-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user