An MO pair-energy decompisitoin
This performs an MO energy decompisition into single MO energy terms, and
pair MO energy terms, for the H2O molecule, according to
the usual SCF energy expression.
{
name= h2o
charge= 0
multiplicity= 1
atoms= {
O 0.000000 .000000 .000000
H 1.107 1.436 .0
H 1.107 -1.436 .0
}
basis_set_directory= ./basis_sets ! This is the TONTO default
! Always specify *before* basis_set_kind=
basis_set_kind= dzp
scfdata= {
initial_guess= atom
kind= rhf
direct= on
diis= on
diis_keep= 8
diis_start= 0
}
put
scf
put_scf_energy_in_mo_pairs
} |