2020-02-12 18:32:15 +01:00
|
|
|
# Molecule : Pyrimidine
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-09-09 11:32:12 +02:00
|
|
|
# method : CC3,aug-cc-pVQZ
|
2020-09-15 13:01:50 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-12 18:32:15 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.45 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.87 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.40 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.27 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.76 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false
|
