QUESTDB_website/static/data/abs/water_CC3_aug-cc-pVQZ.dat

# Molecule : Water
# Comment  : Absorption energies of the water molecule
# code     : Dalton
# method   : CC3,aug-cc-pVQZ
# 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_1         7.65
  1       1     A_1        1       1     A_2         9.43   
  1       1     A_1        1       2     A_1         10.00   
  1       1     A_1        1       3     B_1         7.28
  1       1     A_1        3       1     A_2         9.26
  1       1     A_1        3       1     A_1         9.56
Add aug-cc-pVQZ for water 2019-09-30 18:13:12 +02:00			`# Molecule : Water`
			`# Comment : Absorption energies of the water molecule`
			`# code : Dalton`
			`# method : CC3,aug-cc-pVQZ`
			`# 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_1 7.65`
			`1 1 A_1 1 1 A_2 9.43`
			`1 1 A_1 1 2 A_1 10.00`
			`1 1 A_1 1 3 B_1 7.28`
			`1 1 A_1 3 1 A_2 9.26`
			`1 1 A_1 3 1 A_1 9.56`