2019-12-17 12:49:13 +01:00
|
|
|
# Molecule : Ammonia
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2019-12-17 12:49:13 +01:00
|
|
|
# method : CCSDT,aug-cc-pVQZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2019-12-18 17:29:04 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2019-12-17 12:49:13 +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 A_2 (n \rightarrow 3s) 6.61 _ _ false
|
|
|
|
|
1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.10 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false
|
