mrpt.rst

:mod:`mrpt` --- Multi-reference perturbation theory

.. automodule:: pyscf.mrpt

The :mod:`mrpt` module implements the N-electron valence (multi-reference) perturbation theory.

DMRG-NEVPT2

In the calculations of DMRG-CASSCF followed by DMRG-NEVPT2, :attr:`canonicalization` and :attr:`natorb` of DMRG-CASSCF should be set. These settings ensure that DMRG-CASSCF orbitals are eigenvectors of general Fock matrix. Current NEVPT2 implementation is based on this assumption. (See also discussions in github issue pyscf/pyscf#698)

Program reference

N-electron valance perturbation theory (NEVPT2)

.. automodule:: pyscf.mrpt.nevpt2
   :members: