SYVA: A program to analyze symmetry of molecules based on vector algebra

Symmetry is a useful concept in physics and chemistry. It can be used to find out some simple properties of a molecule or simplify complex calculations. In this paper a simple vector algebraic method is described to determine all symmetry elements of an arbitrary molecule. To carry out the symmetry...

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Bibliographic Details
Main Author: Gyevi-Nagy, László
Format: Dataset
Language:unknown
Published: Mendeley 2017
Subjects:
Natural Sciences
Orca
Online Access:https://dx.doi.org/10.17632/xd4g8hyjf2.1
https://data.mendeley.com/datasets/xd4g8hyjf2/1
id ftdatacite:10.17632/xd4g8hyjf2.1
record_format openpolar
spelling ftdatacite:10.17632/xd4g8hyjf2.1 2023-05-15T17:53:44+02:00 SYVA: A program to analyze symmetry of molecules based on vector algebra Gyevi-Nagy, László 2017 https://dx.doi.org/10.17632/xd4g8hyjf2.1 https://data.mendeley.com/datasets/xd4g8hyjf2/1 unknown Mendeley https://dx.doi.org/10.1016/j.cpc.2017.01.019 https://dx.doi.org/10.17632/xd4g8hyjf2 GNU Public License Version 3 info:eu-repo/semantics/openAccess http://www.gnu.org/licenses/gpl-3.0.en.html Natural Sciences dataset Dataset 2017 ftdatacite https://doi.org/10.17632/xd4g8hyjf2.1 https://doi.org/10.1016/j.cpc.2017.01.019 https://doi.org/10.17632/xd4g8hyjf2 2021-11-05T12:55:41Z Symmetry is a useful concept in physics and chemistry. It can be used to find out some simple properties of a molecule or simplify complex calculations. In this paper a simple vector algebraic method is described to determine all symmetry elements of an arbitrary molecule. To carry out the symmetry analysis, a program has been written, which is also capable of generating the framework group of the molecule, reveal the symmetry properties of normal modes of vibration and symmetrize the structure. To demonstrate the capabilities of the program, it is compared to other common widely used stand-alone symmetry analyzer (SYMMOL, Symmetrizer) and molecular modeling (NWChem, ORCA, MRCC) software. SYVA can generate input files for molecular modeling programs, e.g. Gaussian, using precisely symmetrized molecular structures. Possible applications are also demonstrated by integrating SYVA with the GAMESS and MRCC software. Dataset Orca DataCite Metadata Store (German National Library of Science and Technology)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
language unknown
topic Natural Sciences
spellingShingle Natural Sciences
Gyevi-Nagy, László
SYVA: A program to analyze symmetry of molecules based on vector algebra
topic_facet Natural Sciences
description Symmetry is a useful concept in physics and chemistry. It can be used to find out some simple properties of a molecule or simplify complex calculations. In this paper a simple vector algebraic method is described to determine all symmetry elements of an arbitrary molecule. To carry out the symmetry analysis, a program has been written, which is also capable of generating the framework group of the molecule, reveal the symmetry properties of normal modes of vibration and symmetrize the structure. To demonstrate the capabilities of the program, it is compared to other common widely used stand-alone symmetry analyzer (SYMMOL, Symmetrizer) and molecular modeling (NWChem, ORCA, MRCC) software. SYVA can generate input files for molecular modeling programs, e.g. Gaussian, using precisely symmetrized molecular structures. Possible applications are also demonstrated by integrating SYVA with the GAMESS and MRCC software.
format Dataset
author Gyevi-Nagy, László
author_facet Gyevi-Nagy, László
author_sort Gyevi-Nagy, László
title SYVA: A program to analyze symmetry of molecules based on vector algebra
title_short SYVA: A program to analyze symmetry of molecules based on vector algebra
title_full SYVA: A program to analyze symmetry of molecules based on vector algebra
title_fullStr SYVA: A program to analyze symmetry of molecules based on vector algebra
title_full_unstemmed SYVA: A program to analyze symmetry of molecules based on vector algebra
title_sort syva: a program to analyze symmetry of molecules based on vector algebra
publisher Mendeley
publishDate 2017
url https://dx.doi.org/10.17632/xd4g8hyjf2.1
https://data.mendeley.com/datasets/xd4g8hyjf2/1
genre Orca
genre_facet Orca
op_relation https://dx.doi.org/10.1016/j.cpc.2017.01.019
https://dx.doi.org/10.17632/xd4g8hyjf2
op_rights GNU Public License Version 3
info:eu-repo/semantics/openAccess
http://www.gnu.org/licenses/gpl-3.0.en.html
op_doi https://doi.org/10.17632/xd4g8hyjf2.1
https://doi.org/10.1016/j.cpc.2017.01.019
https://doi.org/10.17632/xd4g8hyjf2
_version_ 1766161438092558336

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