# Calculate fractional-electron SCF energies of water with B2PLYP-D3BJ/maug-cc-pVDZ

molecule h2o_neutral {
0 1  
O
H 1 1.0
H 1 1.0 2 104.5
}

set {
reference uks
basis aug-cc-pvdz 
scf_type df
}

# Fractional traverse energies.
E = frac_traverse('b2plyp-d3bj', molecule=h2o_neutral, 
                  LUMO_occs = [1, 0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0],
                  HOMO_occs = [1, 0.9999999, 0.999999, 0.99999, 0.9999, 0.999, 
                               0.99, 0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 
                               0.1, 0.05, 0.025, 0.01, 0.001, 0.0001, 0.00001, 
                               0.000001, 0.0000001, 0]
                 )