QUESTDB_website/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat

# Molecule : Ethylene
# Comment  : Absorption energies of the ethylene molecule
# code     : Dalton
# method   : CC3,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     B_{3u}       7.35
  1       1      A_1       1       1     B_{1u}       7.91
  1       1      A_1       1       1     B_{1g}       8.03
  1       1      A_1       1       3     B_{1u}       4.53
  1       1      A_1       1       3     B_{3u}       7.24
  1       1      A_1       1       3     B_{1g}       7.98
Add ethylene data 2019-11-13 20:04:35 +01:00			`# Molecule : Ethylene`
			`# Comment : Absorption energies of the ethylene molecule`
			`# code : Dalton`
			`# method : CC3,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 B_{3u} 7.35`
			`1 1 A_1 1 1 B_{1u} 7.91`
			`1 1 A_1 1 1 B_{1g} 8.03`
			`1 1 A_1 1 3 B_{1u} 4.53`
			`1 1 A_1 1 3 B_{3u} 7.24`
			`1 1 A_1 1 3 B_{1g} 7.98`