QUESTDB_website/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat

# Molecule : Cyanoacetylene
# Comment  : 
# code     : CFOUR
# method   : CCSDTQ,aug-cc-pVDZ
# geom     : CC3,aug-cc-pVTZ 
# set      : QUEST#3,0

# 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     \Sigma^+   1       1     \Sigma^-     _                                       5.91          _              _            false
  1       1     \Sigma^+   1       1     \Delta       _                                       6.17          _              _            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 : CFOUR`
Fix aug 2020-02-04 13:59:37 +01:00			`# method : CCSDTQ,aug-cc-pVDZ`
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
Oscilator forces becomes Oscilator strenght 2020-09-22 10:05:05 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe`
Add data for cyanoacetylene for QUEST#3 2020-02-04 13:07:58 +01:00			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Fix Sigma initial states 2020-05-27 10:00:13 +02:00			`1 1 \Sigma^+ 1 1 \Sigma^- _ 5.91 _ _ false`
			`1 1 \Sigma^+ 1 1 \Delta _ 6.17 _ _ false`