QUESTDB_website/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat

# Molecule : Formaldehyde
# Comment  : Fluores cence energies of the formaldehyde molecule
# code     : MRCC
# method   : CCSDTQ,aug-cc-pVDZ
# geom     : 
# DOI      : 10.1021/acs.jctc.8b00406

# Initial state            Final state               Energies (eV)
#######################  #######################   ###############
# Number  Spin  Symm       Number  Spin  Symm         E_fluo
  1       1      A_1       1       1     A''          2.86
Add fluorescence data for formaldehyde 2019-11-17 16:36:36 +01:00			`# Molecule : Formaldehyde`
			`# Comment : Fluores cence energies of the formaldehyde molecule`
			`# code : MRCC`
			`# method : CCSDTQ,aug-cc-pVDZ`
			`# geom :`
			`# DOI : 10.1021/acs.jctc.8b00406`

			`# Initial state Final state Energies (eV)`
			`####################### ####################### ###############`
Fix # Number Spin Symm comment 2019-11-17 17:43:01 +01:00			`# Number Spin Symm Number Spin Symm E_fluo`
			`1 1 A_1 1 1 A'' 2.86`