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

# Molecule : Acetylene
# Comment  : Fluorescence energies of the acetylene 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_u          3.7
  1       1      A_1       1       1     A_2          3.93
Add acetylene files 2019-11-13 17:07:32 +01:00			`# Molecule : Acetylene`
			`# Comment : Fluorescence energies of the acetylene 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_u 3.7`
			`1 1 A_1 1 1 A_2 3.93`