Morokuma-like analysis

The following calculation performs a Morokuma like energy decomposition, firstly for a density matrix which is the (direct) sum of two non-interacting water molecule, density matrices; and then for the case when the orbitals of the two water moleculeso are symmetrically orthonormalised to form a promolecule single determinant.

Note that this only works for closed shell molecular fragments at the moment.

{
   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

   
   atom_groups= {

     atom_group= { 1 2 3}
     atom_range= 4 6
     group_charges= { 0 0 }

   }
   

   put


   make_group_density_matrix

   put_MO_energy_partition

   make_promol_density_matrix

   put_MO_energy_partition

   scf
}

You may also produce plots from the group, or promolecule density matrices. You would first have to make_ao_density_matrix, which makes a (spin independent) density matrix, and then make_natural_orbitals, since the plots are always made from an existing set of natural orbitals.