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Automatic procedure for generating symmetry adapted wavefunctions

Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunctions are useful tools in computational quantum chemistry. Algorithms for developing these tools as well as an implementation are presented. The symmetry detection algorithm is a clustering algorithm for...

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Autores principales: Johansson, Marcus, Veryazov, Valera
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5289936/
https://www.ncbi.nlm.nih.gov/pubmed/28217147
http://dx.doi.org/10.1186/s13321-017-0193-3
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author Johansson, Marcus
Veryazov, Valera
author_facet Johansson, Marcus
Veryazov, Valera
author_sort Johansson, Marcus
collection PubMed
description Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunctions are useful tools in computational quantum chemistry. Algorithms for developing these tools as well as an implementation are presented. The symmetry detection algorithm is a clustering algorithm for symmetry invariant properties, combined with logical deduction of possible symmetry elements using the geometry of sets of symmetrically equivalent atoms. An algorithm for determining the symmetry adapted linear combinations (SALCs) of atomic orbitals is also presented. The SALCs are constructed with the use of projection operators for the irreducible representations, as well as subgroups for determining splitting fields for a canonical basis. The character tables for the point groups are auto generated, and the algorithm is described. Symmetrisation of molecules use a projection into the totally symmetric space, whereas for wavefunctions projection as well and partner function determination and averaging is used. The software has been released as a stand-alone, open source library under the MIT license and integrated into both computational and molecular modelling software. [Figure: see text]
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spelling pubmed-52899362017-02-17 Automatic procedure for generating symmetry adapted wavefunctions Johansson, Marcus Veryazov, Valera J Cheminform Sofware Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunctions are useful tools in computational quantum chemistry. Algorithms for developing these tools as well as an implementation are presented. The symmetry detection algorithm is a clustering algorithm for symmetry invariant properties, combined with logical deduction of possible symmetry elements using the geometry of sets of symmetrically equivalent atoms. An algorithm for determining the symmetry adapted linear combinations (SALCs) of atomic orbitals is also presented. The SALCs are constructed with the use of projection operators for the irreducible representations, as well as subgroups for determining splitting fields for a canonical basis. The character tables for the point groups are auto generated, and the algorithm is described. Symmetrisation of molecules use a projection into the totally symmetric space, whereas for wavefunctions projection as well and partner function determination and averaging is used. The software has been released as a stand-alone, open source library under the MIT license and integrated into both computational and molecular modelling software. [Figure: see text] Springer International Publishing 2017-02-02 /pmc/articles/PMC5289936/ /pubmed/28217147 http://dx.doi.org/10.1186/s13321-017-0193-3 Text en © The Author(s) 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Sofware
Johansson, Marcus
Veryazov, Valera
Automatic procedure for generating symmetry adapted wavefunctions
title Automatic procedure for generating symmetry adapted wavefunctions
title_full Automatic procedure for generating symmetry adapted wavefunctions
title_fullStr Automatic procedure for generating symmetry adapted wavefunctions
title_full_unstemmed Automatic procedure for generating symmetry adapted wavefunctions
title_short Automatic procedure for generating symmetry adapted wavefunctions
title_sort automatic procedure for generating symmetry adapted wavefunctions
topic Sofware
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5289936/
https://www.ncbi.nlm.nih.gov/pubmed/28217147
http://dx.doi.org/10.1186/s13321-017-0193-3
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