QUESTDB_website/static/data/fluo/water_CCSD_aug-cc-pVQZ.dat

# Molecule : Water
# Comment  : Fluorescence energies of the water molecule
# code     : Molpro
# method   : CCSD,aug-cc-pVQZ
# geom     : CC2,cc-pVDZ 
# DOI      : 10.1021/acs.jctc.8b00406

# Initial state            Final state             Energies (eV)
#######################  #######################   #############
# Spin  Number  Symm       Spin  Number  Symm       E_fluo 
  1     1       A_1        1     1       B_1        0.23   
  1     1       A_1        1     1       A_2        4.23   
  1     1       A_1        1     2       A_1        8.38
Rename and and fix comment 2019-09-27 10:50:41 +02:00			`# Molecule : Water`
			`# Comment : Fluorescence energies of the water molecule`
			`# code : Molpro`
			`# method : CCSD,aug-cc-pVQZ`
			`# geom : CC2,cc-pVDZ`
			`# DOI : 10.1021/acs.jctc.8b00406`
Use a new format to separate data 2019-09-26 09:32:03 +02:00
			`# Initial state Final state Energies (eV)`
			`####################### ####################### #############`
			`# Spin Number Symm Spin Number Symm E_fluo`
			`1 1 A_1 1 1 B_1 0.23`
			`1 1 A_1 1 1 A_2 4.23`
			`1 1 A_1 1 2 A_1 8.38`