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

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

# Initial state            Final state               Energies (eV)
#######################  #######################   ###############
# Spin  Number  Symm       Spin  Number  Symm         E_abs
  1     1        A_1       1     1       B_{3u}       7.3
  1     1        A_1       1     1       B_{1u}       7.93
  1     1        A_1       1     1       B_{1g}       7.99
  1     1        A_1       1     3       B_{1u}       4.54
  1     1        A_1       1     3       B_{3u}       7.18
  1     1        A_1       1     3       B_{1g}       7.94
Add ethylene data 2019-11-13 20:04:35 +01:00			`# Molecule : Ethylene`
			`# Comment : Absorption energies of the ethylene molecule`
Add missing coode for ethylene 2019-11-17 14:49:11 +01:00			`# code : MRCC`
Add ethylene data 2019-11-13 20:04:35 +01:00			`# method : CCSDTQ,aug-cc-pVDZ`
			`# geom : CC3,aug-cc-pVTZ`
			`# DOI : 10.1021/acs.jctc.8b00406`

			`# Initial state Final state Energies (eV)`
			`####################### ####################### ###############`
			`# Spin Number Symm Spin Number Symm E_abs`
			`1 1 A_1 1 1 B_{3u} 7.3`
			`1 1 A_1 1 1 B_{1u} 7.93`
			`1 1 A_1 1 1 B_{1g} 7.99`
			`1 1 A_1 1 3 B_{1u} 4.54`
			`1 1 A_1 1 3 B_{3u} 7.18`
			`1 1 A_1 1 3 B_{1g} 7.94`