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Automatic procedure for generating symmetry adapted wavefunctions

Johansson, Marcus and Veryazov, Valera LU (2017) In Journal of Cheminformatics 9(1).
Abstract

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... (More)

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.

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Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Molecular symmetry, Point group, Symmetry adapted, Wavefunction
in
Journal of Cheminformatics
volume
9
issue
1
publisher
ChemistryCentral
external identifiers
  • scopus:85011310403
  • wos:000394312100003
ISSN
1758-2946
DOI
10.1186/s13321-017-0193-3
language
English
LU publication?
yes
id
18dbe1d9-1efb-47e6-920b-82062ce96955
date added to LUP
2017-02-14 09:36:42
date last changed
2018-01-07 11:49:29
@article{18dbe1d9-1efb-47e6-920b-82062ce96955,
  abstract     = {<p>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.</p>},
  articleno    = {8},
  author       = {Johansson, Marcus and Veryazov, Valera},
  issn         = {1758-2946},
  keyword      = {Molecular symmetry,Point group,Symmetry adapted,Wavefunction},
  language     = {eng},
  month        = {02},
  number       = {1},
  publisher    = {ChemistryCentral},
  series       = {Journal of Cheminformatics},
  title        = {Automatic procedure for generating symmetry adapted wavefunctions},
  url          = {http://dx.doi.org/10.1186/s13321-017-0193-3},
  volume       = {9},
  year         = {2017},
}