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.. module:: ase.calculators.orca
======
ORCA
======
`ORCA <https://orcaforum.kofo.mpg.de/app.php/portal>`_ is a computational chemistry code
that can do SCF, (TD)DFT, semi-empirical potentials, MP2, CASSCF, Coupled Cluster
calculations, and more.
It is closed source, but free for academic users. Register on the forum to receive
a download link for the binaries, as well as access to the latest manual.
Many input examples are available at the
`ORCA Input Library <https://sites.google.com/site/orcainputlibrary>`_.
.. highlight:: none
The :class:`ORCA` ASE-interface is very simple. Two keywords are defined::
orcasimpleinput: str
What you'd put after the "!" in an orca input file.
orcablocks: str
What you'd put in the "% ... end"-blocks.
The ASE-calculator also works with the
:mod:`~ase.calculators.qmmm.EIQMMM`-calculator
for QM/MM simulations (see :mod:`~ase.calculators.qmmm` for
more info).
Setup and usage
===============
Orca can be configured using the configfile like other calculators.
If you need to override it for programmatic control of the orca
command, you can manually create an ``OrcaProfile``::
from ase.calculators.orca import OrcaProfile
profile = OrcaProfile(command='/full/path/to/my/orca')
calc = ORCA(profile=profile)
ORCA decides which sub-processes to parallelize via MPI by itself, so you'll
almost always want a string in your ``orcablocks`` specifying the number of
cores for the simulation, e.g.::
from ase.calculators.orca import ORCA
calc = ORCA(profile=MyOrcaProfile,
orcasimpleinput='B3LYP def2-TZVP'
orcablocks='%pal nprocs 16 end')
for a B3LYP/def2-TZVP calculation on 16 cores.
Class Definition
================
.. autoclass:: ORCA
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