QUESTDB_website/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat

# Molecule : Ammonia
# Comment  : Absorption energies of the ammonia 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     A_2         6.57
  1       1     A_1        1       1       E         8.15
  1       1     A_1        1       2     A_1         9.32
  1       1     A_1        1       2     A_2         9.95
  1       1     A_1        3       1     A_2         6.29
Add ammonia abs data 2019-10-07 17:51:12 +02:00			`# Molecule : Ammonia`
			`# Comment : Absorption energies of the ammonia 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 A_2 6.57`
			`1 1 A_1 1 1 E 8.15`
			`1 1 A_1 1 2 A_1 9.32`
			`1 1 A_1 1 2 A_2 9.95`
			`1 1 A_1 3 1 A_2 6.29`