QUESTDB_website/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat

# Molecule : Cyanoacetylene
# Comment  : 
# code     : MOLPRO
# method   : NEVPT2,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# set      : QUEST#3,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
#######################  #######################  ########################################  ############# ####### ##################### #############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
  1       1     A^\prime   1       1     A^{\prime\prime} _                                       3.50          _              _            false
Add data for cyanoacetylene for QUEST#3 2020-02-04 13:07:58 +01:00			`# Molecule : Cyanoacetylene`
			`# Comment :`
Add missing geometry and code 2020-02-10 16:01:33 +01:00			`# code : MOLPRO`
Fix aug 2020-02-04 13:59:37 +01:00			`# method : NEVPT2,aug-cc-pVTZ`
Add missing geometry and code 2020-02-10 16:01:33 +01:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#3,0`
Add data for cyanoacetylene for QUEST#3 2020-02-04 13:07:58 +01:00
Fix Oscillator strength typo 2020-10-08 18:36:03 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe`
			`####################### ####################### ######################################## ############# ####### ##################### #############`
Add data for cyanoacetylene for QUEST#3 2020-02-04 13:07:58 +01:00			`# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe`
Fix cyanoacetylene 2020-05-27 17:24:44 +02:00			`1 1 A^\prime 1 1 A^{\prime\prime} _ 3.50 _ _ false`