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TURBOMOLE
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.. py:class:: TURBOMOLE

This interface supports energy and gradient evaluations with the
`TURBOMOLE <https://www.turbomole.org/>`_ electronic structure package

An TURBOMOLE :ref:`Theory <theories>` object can be specified as follows::

  my_frag = Fragment(...)

  my_theory = TURBOMOLE(frag=my_frag,
                   method='dft',
                   functional='b-lyp',
                   basis='SVP',
                   ...)

which would then be called as ``theory=my_theory`` in subsequent tasks.


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

.. py:attribute:: nprocs

  (default: ``1``) Number of processors for parallel execution.


Method options
==============

.. py:attribute:: use_ri

   (default: ``'False'``) Use RI approximation. If yes, an auxiliary basis set must be specified using auxbasis.

.. py:attribute:: user_control

   (default: ``'None'``) Path to a user defined CONTROL file. Note: must not be named CONTROL (in either upper or lower case). The user supplied control file will not be overwritten and will instead be copied to a TURBOMOLE control file, which then may be overwritten by TURBOMOLE. For additional information on control files, please refer to the TURBOMOLE manual


Basis set options
=================

.. py:attribute:: basis

 (default: ``'SVP'``) Basis set specified using the TURBOMOLE format. May also be used to provide the ``$atoms`` section of the TURBOMOLE control file; this allows for the user to use different basis sets centred on each atom, define Effective Core Potentials for atoms or assign point charges to nuclear centres. 


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

.. py:attribute:: convergence

  (default: ``'8'``) SCF convergence criterion. (See TURBOMOLE manual for more details)

Density Functional Theory (DFT) options
=======================================

.. py:attribute:: functional

  (default: ``'b-lyp'``) The functional specified using the TURBOMOLE format.

.. py:attribute:: grid

  (default: ``'medium'``) DFT integration grid size.

