2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Ammonia
|
|
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-02-03 15:07:32 +01:00
|
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2020-01-13 11:41:28 +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 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
|
|
|
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false
|
