.. include:: autodoc_abbr_options_c.rst
.. index::
Molden
WebMO
visualization
.. _`sec:molden`:
Interface to Molden, :py:func:`~driver.molden`
==============================================
.. codeauthor:: Justin M. Turney
.. sectionauthor:: C. David Sherrill
|PSIfour| contains an interface to the Molden program. Molden is a
visualization program for electronic structure developed by Gijs Schaftenaar
at the University of of Nijmegen, Netherlands. It is available at
`http://www.cmbi.ru.nl/molden/ `_. Molden can
plot atomic orbitals, densities, electrostatic potentials (ESP's), etc.
|PSIfour| can create a file containing
atomic coordinates, basis set, and SCF orbital coefficients in the
so-called Molden format. This file is
written by the SCF module (see Section :ref:`SCF `)
if the user sets the |scf__molden_write| keyword to true. This Molden file is
also used to pass information between |PSIfour| and WebMO, if |PSIfour|
computations are invoked using the WebMO GUI. The filename of the
Molden file ends in ".molden", and the prefix is determined by
|globals__writer_file_label| (if set), or else by the name of the output
file plus the name of the current molecule.
.. autofunction:: driver.molden(wfn, filename)
Options
~~~~~~~
.. include:: autodir_options_c/scf__molden_write.rst
.. include:: autodir_options_c/globals__writer_file_label.rst