2019-12-18 16:52:13 +01:00
|
|
|
# Molecule : Formamide
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2020-09-09 13:31:44 +02:00
|
|
|
# method : TBE(Full),CBS
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2019-12-18 16:52:13 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2019-12-18 16:52:13 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false
|
|
|
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true
|
|
|
|
|
1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true
|
|
|
|
|
1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false
|
