10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00

Merge branch 'master' into QUEST5

This commit is contained in:
Mickaël Véril 2020-09-01 17:09:39 +02:00
commit 2520f41633
1001 changed files with 1691 additions and 909 deletions

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,6-31+G(d) # method : CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVDZ # method : CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVQZ # method : CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVTZ # method : CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,6-31+G(d) # method : CC3,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,6-31+G(d) # method : MS-CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,aug-cc-pVDZ # method : MS-CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,aug-cc-pVQZ # method : MS-CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,aug-cc-pVTZ # method : MS-CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,6-31+G(d) # method : PC-NEVPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVDZ # method : PC-NEVPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVQZ # method : PC-NEVPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVTZ # method : PC-NEVPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,6-31+G(d) # method : SC-NEVPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVDZ # method : SC-NEVPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVQZ # method : SC-NEVPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVTZ # method : SC-NEVPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE,CBS # method : TBE,CBS
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,6-31+G(d) # method : XMS-CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,aug-cc-pVDZ # method : XMS-CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,aug-cc-pVQZ # method : XMS-CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,aug-cc-pVTZ # method : XMS-CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : exFCI,6-31+G(d) # method : exFCI,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CC3,aug-cc-pVTZ # method : RO-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CCSD,aug-cc-pVTZ # method : RO-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE(FC),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CC3,aug-cc-pVTZ # method : U-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CCSD,aug-cc-pVTZ # method : U-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CC3,aug-cc-pVTZ # method : RO-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CCSD,aug-cc-pVTZ # method : RO-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE(FC),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CC3,aug-cc-pVTZ # method : U-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CCSD,aug-cc-pVTZ # method : U-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CC3,aug-cc-pVTZ # method : RO-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CCSD,aug-cc-pVTZ # method : RO-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE(FC),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CC3,aug-cc-pVTZ # method : U-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CCSD,aug-cc-pVTZ # method : U-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,6-31+G(d) # method : CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVDZ # method : CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVQZ # method : CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVTZ # method : CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2 # method : CASPT2
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,6-31+G(d) # method : CC3,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSDT,6-31+G(d) # method : CCSDT,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSDT,aug-cc-pVDZ # method : CCSDT,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,6-31+G(d) # method : MS-CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,aug-cc-pVDZ # method : MS-CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,aug-cc-pVQZ # method : MS-CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : MS-CASPT2,aug-cc-pVTZ # method : MS-CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,6-31+G(d) # method : PC-NEVPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVDZ # method : PC-NEVPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVQZ # method : PC-NEVPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVTZ # method : PC-NEVPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,6-31+G(d) # method : SC-NEVPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVDZ # method : SC-NEVPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVQZ # method : SC-NEVPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVTZ # method : SC-NEVPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE,CBS # method : TBE,CBS
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,6-31+G(d) # method : XMS-CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,aug-cc-pVDZ # method : XMS-CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,aug-cc-pVQZ # method : XMS-CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : XMS-CASPT2,aug-cc-pVTZ # method : XMS-CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : exFCI,6-31+G(d) # method : exFCI,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CC3,aug-cc-pVTZ # method : RO-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : RO-CCSD,aug-cc-pVTZ # method : RO-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE(FC),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CC3,aug-cc-pVTZ # method : U-CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : U-CCSD,aug-cc-pVTZ # method : U-CCSD,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227,true # DOI : 10.1021/acs.jctc.0c00227,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,6-31+G(d) # method : CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVDZ # method : CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVQZ # method : CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVTZ # method : CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,6-31+G(d) # method : CC3,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSDT,6-31+G(d) # method : CCSDT,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSDT,aug-cc-pVDZ # method : CCSDT,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,6-31+G(d) # method : PC-NEVPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVDZ # method : PC-NEVPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVQZ # method : PC-NEVPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : PC-NEVPT2,aug-cc-pVTZ # method : PC-NEVPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,6-31+G(d) # method : SC-NEVPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVDZ # method : SC-NEVPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVQZ # method : SC-NEVPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SC-NEVPT2,aug-cc-pVTZ # method : SC-NEVPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE,CBS # method : TBE,CBS
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : exFCI,6-31+G(d) # method : exFCI,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : exFCI,aug-cc-pVDZ # method : exFCI,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,6-31+G(d) # method : CASPT2,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVDZ # method : CASPT2,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVQZ # method : CASPT2,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2,aug-cc-pVTZ # method : CASPT2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,6-31+G(d) # method : CC3,6-31+G(d)
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205 # DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # 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