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

# Molecule : Hydrogen chloride
# Comment  : Absorption energies of the hydrogen chloride molecule
# code     : MRCC
# method   : CCSDT,aug-cc-pVDZ
# geom     : CC3,aug-cc-pVTZ
# DOI      : 10.1021/acs.jctc.8b00406

# Initial state            Final state             Energies (eV)
#######################  #######################   ############
# Number  Spin  Symm       Number  Spin  Symm        E_abs  
  1       1     A_1        1       1     \Pi         7.81
Add data for hydrogen chloride absorption 2019-10-07 18:23:02 +02:00			`# Molecule : Hydrogen chloride`
			`# Comment : Absorption energies of the hydrogen chloride molecule`
			`# code : MRCC`
			`# method : CCSDT,aug-cc-pVDZ`
			`# geom : CC3,aug-cc-pVTZ`
			`# 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_abs`
			`1 1 A_1 1 1 \Pi 7.81`