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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.