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Molpro
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.. py:class:: Molpro

This interface supports energy and gradient evaluations with the
`Molpro <https://www.molpro.net/>`_ electronic structure package
(v2020 or later)

A Molpro :ref:`Theory <theories>` object can be specified as follows::

  my_frag = Fragment(...)

  my_theory = Molpro(frag=my_frag,
                     method='hf',
                     basis='3-21g',
                     ...)

which would then be called as ``theory=my_theory`` in subsequent tasks (see :ref:`Tasks <tasks>`).


General options
===============

.. py:attribute:: memory
   :noindex:

   (default: ``256``) Main memory request in megawords (where 1 megaword is 8 megabytes)


SCF options
===========

.. py:attribute:: scf_threshold

   (default: ``6``) SCF convergence threshold :py:attr:`10E-scf_threshold`.