QUESTDB_website/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat

# Molecule : Hydrogen sulfide
# Comment  : Absorption energies of the hydrogen sulfide molecule
# code     : MRCC
# method   : CCSDTQ,aug-cc-pVTZ
# 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     A_2         6.18
  1       1     A_1        1       1     B_1         6.24
  1       1     A_1        3       1     A_2         5.81
  1       1     A_1        3       1     B_1         5.88
Add hydrogen sulfide absorption files 2019-09-30 18:26:32 +02:00			`# Molecule : Hydrogen sulfide`
			`# Comment : Absorption energies of the hydrogen sulfide molecule`
			`# code : MRCC`
			`# method : CCSDTQ,aug-cc-pVTZ`
			`# 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 A_2 6.18`
			`1 1 A_1 1 1 B_1 6.24`
			`1 1 A_1 3 1 A_2 5.81`
			`1 1 A_1 3 1 B_1 5.88`