mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
|
# Molecule : Triazine
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSD(2),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# set : QUEST#3,2
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false
|
||
|
|
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false
|
||
|
|
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
|
||
|
|
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false
|
||
|
|
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.50 _ _ false
|
||
|
|
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.59 _ _ false
|
||
|
|
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.70 _ _ false
|
||
|
|
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false
|
||
|
|
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false
|
||
|
|
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false
|
||
|
|
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false
|
||
|
|
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false
|