Metadata-Version: 2.4
Name: orca_step
Version: 2026.6.28
Summary: A SEAMM plug-in for ORCA
Home-page: https://github.com/molssi-seamm/orca_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: numpy
Requires-Dist: seamm
Requires-Dist: molsystem
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: seamm-exec
Requires-Dist: basis_set_exchange
Requires-Dist: bibtexparser
Requires-Dist: tabulate
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: platform
Dynamic: requires-dist
Dynamic: summary

==================
SEAMM ORCA Plug-in
==================

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A SEAMM plug-in for ORCA

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/orca_step/index.html
* Code: https://github.com/molssi-seamm/orca_step

Features
--------

A SEAMM plug-in for ORCA, a general-purpose quantum-chemistry program, with an
emphasis on accurate molecular calculations such as DLPNO-CCSD(T).

Like the MOPAC and Gaussian steps, the ORCA step is a sub-flowchart: you add an
ORCA node to your flowchart and then build a small sub-flowchart of ORCA
capabilities inside it. Initially the available capabilities are:

* **Energy** -- a single-point energy.
* **Optimization** -- a geometry optimization.

Further capabilities (frequencies, properties, ...) will be added.

Methods are described by the step's metadata and can be set either explicitly in
the ORCA dialog (similar to the Gaussian step) or, by default, taken from a
preceding **Model Chemistry** step. Basis sets default to ORCA's built-in
families (Pople, Dunning ``cc``, and Karlsruhe ``def2``), with the Basis Set
Exchange available as a planned opt-in source.

Acknowledgements
----------------

This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
is based on the excellent Cookiecutter_.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.

.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov


=======
History
=======

2026.6.28 -- Properties, gradients, citations, and wavefunction export
    * Reports many properties from a single calculation: HOMO/LUMO (and the next
      orbitals) and the gap, the dipole moment, rotational constants, <S^2>, the
      Mulliken, Löwdin, and Hirshfeld atomic charges, the Mayer bond orders and
      valences, and the optional dipole polarizability.
    * The Mayer bond orders and Hirshfeld charges can be written to a CSV file
      and applied to the structure.
    * Energy gradients can be requested and are written to Results.json for use by
      driver steps such as Thermochemistry and Reaction Path.
    * Full citations for each run: the ORCA program, the DFT functional (from the
      ORCA manual), the basis set (via the Basis Set Exchange), and the supporting
      integral and exchange-correlation libraries.
    * Basis sets can be taken from the Basis Set Exchange, including a 'bse:NAME'
      shorthand that forces a single basis from the Exchange.
    * Can write an analytic wavefunction (.wfx, via orca_2aim) for a following
      Atomic Charges step to partition into DDEC6 charges.
    * Fixed: the Results tab in the GUI was empty; it now lists the available
      results to save to variables, tables, or JSON.

2026.6.27 -- Initial release of the ORCA step
    * A sub-flowchart ORCA plug-in with Energy and Optimization sub-steps.
    * Single-point energies and geometry optimizations, including DLPNO-CCSD(T).
    * The method and basis set can be set explicitly, or taken from a preceding
      Model Chemistry step. Basis sets use ORCA's built-in families.
