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LSDalton
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.. py:class:: LSDalton
This interface supports energy and gradient evaluations with the
`LSDalton `_ electronic structure package
(version 2020 or later)
For example, an LSDalton :ref:`Theory ` object can be specified as follows::
my_frag = Fragment(...)
my_theory = LSDalton(frag=my_frag,
method='hf',
basis='3-21g',
...)
which would then be called as ``theory=my_theory`` in subsequent tasks.
General options
===============
.. py:attribute:: auxbasis
:noindex:
(default: ``''``) Auxillary basis set name
.. py:attribute:: harmonic
:noindex:
Allowed values:
* ``True``: (default) Use spherical harmonic basis functions (as opposed to Cartesians)
* ``False``: Not to use spherical harmonic basis functions
.. py:attribute:: scalapack
Allowed values:
``False``: (default) Not to use ScaLAPACK
``True``: Use the ScaLAPACK linear algebra library for parallel diagonalisation. LSDalton must be compiled with ScaLAPACK enabled
SCF options
===========
.. py:attribute:: convdyn
Allowed values:
* ``'standard'``: (default) Standard SCF convergence criterion
* ``'tight'``: Tight SCF convergence criterion
* ``'sloppy'``: Sloppy SCF convergence criterion