Automatic procedure for generating symmetry adapted wavefunctions

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• 作者：Marcus Johansson ; Valera Veryazov
• 关键词：Molecular symmetry ; Wavefunction ; Point group ; Symmetry adapted
• 刊名：Journal of Cheminformatics
• 出版年：2017
• 出版时间：December 2017
• 年：2017
• 卷：9
• 期：1
• 全文大小：1501KB
• 刊物类别：Physics and Astronomy
• 刊物主题：Computer Applications in Chemistry; Documentation and Information in Chemistry; Theoretical and Computational Chemistry; Computational Biology/Bioinformatics;
• 出版者：Springer International Publishing
• ISSN：1758-2946
• 卷排序：9

文摘

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.Graphical abstract.