doci.rst

:mod:`doci` --- Doubly occupied configuration interaction

.. module:: doci

The :mod:`doci` implements doubly-occupied configuration interaction. A minimal example on N2 calculation:

from pyscf import gto, doci
mol = gto.M(atom='N 0 0 0; N 0 0 2.', basis='6-31g')
mf = mol.RHF().run()
mc = doci.CASSCF(mf, 18, 14)
mc.kernel()

Examples

Relevant examples :file:`examples/doci/00-simple_doci_casscf.py`

Program reference

.. automodule:: pyscf.doci

doci_mcscf

.. automodule:: pyscf.doci.doci_mcscf
   :members:

doci_slow

.. automodule:: pyscf.doci.doci_slow
   :members: