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

# Molecule : Water
# Comment  : Absorption energies of the water 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     B_1         7.62
  1       1     A_1        1       1     A_2         9.40
  1       1     A_1        1       2     A_1         9.98
  1       1     A_1        1       3     B_1         7.24
  1       1     A_1        3       1     A_2         9.23
  1       1     A_1        3       1     A_1         9.53
Adapt files to the new format 2019-09-27 15:16:16 +02:00			`# Molecule : Water`
			`# Comment : Absorption energies of the water 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 B_1 7.62`
			`1 1 A_1 1 1 A_2 9.40`
			`1 1 A_1 1 2 A_1 9.98`
			`1 1 A_1 1 3 B_1 7.24`
			`1 1 A_1 3 1 A_2 9.23`
			`1 1 A_1 3 1 A_1 9.53`