2020-02-04 13:07:58 +01:00
|
|
|
# Molecule : Cyanoacetylene
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-04 13:07:58 +01:00
|
|
|
# method : CCSDTQ,6-31+G(d)
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-04 13:07:58 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-04 13:07:58 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
2020-05-27 17:24:44 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false
|
