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
   
}