mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrimidine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.88 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false
|
|
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.97 _ _ false
|
|
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.59 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ 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) 4.52 _ _ 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) 5.00 _ _ false
|