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TURBOMOLE
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.. py:class:: TURBOMOLE
This interface supports energy and gradient evaluations with the
`TURBOMOLE `_ electronic structure package
An TURBOMOLE :ref:`Theory ` 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.