2020-02-15 17:40:52 +01:00
|
|
|
# Molecule : Hydrogen chloride
|
|
|
|
|
# Comment :
|
2020-02-27 12:11:00 +01:00
|
|
|
# code : MRCC
|
2020-02-15 17:40:52 +01:00
|
|
|
# method : CIS(D∞),aug-cc-pVTZ
|
2020-02-27 12:11:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-02-15 17:40:52 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-02-15 17:40:52 +01:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-06-05 16:12:09 +02:00
|
|
|
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false
|
