QUESTDB_website/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat

# Molecule : Acetylene
# Comment  : Absorption energies of the acetylene 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     \Sigma_u^-   7.09
  1       1      A_1       1       1     \Delta_u     7.42
  1       1      A_1       1       3     \Sigma_u^+   5.5
  1       1      A_1       1       3     \Delta_u     6.4
  1       1      A_1       1       3     \Sigma_u^-   7.07
Add acetylene files 2019-11-13 17:07:32 +01:00			`# Molecule : Acetylene`
			`# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.09`
			`1 1 A_1 1 1 \Delta_u 7.42`
			`1 1 A_1 1 3 \Sigma_u^+ 5.5`
			`1 1 A_1 1 3 \Delta_u 6.4`
			`1 1 A_1 1 3 \Sigma_u^- 7.07`