2020-02-06 09:37:30 +01:00
|
|
|
# Molecule : Pyrimidine
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-06 09:37:30 +01:00
|
|
|
# method : CCSDT,6-31+G(d)
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-06 09:37:30 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.06 _ _ false
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.80 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false
|
2020-02-06 09:37:30 +01:00
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.76 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false
|
