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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ftdans:oai:easy.dans.knaw.nl:easy-dataset:71354 2023-07-02T03:33:24+02:00 SYVA: A program to analyze symmetry of molecules based on vector algebra Gyevi-Nagy, L (via Mendeley Data) 2017-02-16T09:39:32.942Z http://nbn-resolving.org/urn:nbn:nl:ui:13-refs-ro https://easy.dans.knaw.nl/ui/datasets/id/easy-dataset:71354 unknown 1 xd4g8hyjf2 http://nbn-resolving.org/urn:nbn:nl:ui:13-refs-ro doi:10.17632/xd4g8hyjf2.1 https://easy.dans.knaw.nl/ui/datasets/id/easy-dataset:71354 OPEN_ACCESS: The data are archived in Easy, they are accessible elsewhere through the DOI https://dans.knaw.nl/en/about/organisation-and-policy/legal-information/DANSLicence.pdf László Gyevi-Nagy Interdisciplinary sciences 2017 ftdans https://doi.org/10.17632/xd4g8hyjf2.1 2023-06-13T12:35:49Z 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. Other/Unknown Material Orca Data Archiving and Networked Services (DANS): EASY (KNAW - Koninklijke Nederlandse Akademie van Wetenschappen) |
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Data Archiving and Networked Services (DANS): EASY (KNAW - Koninklijke Nederlandse Akademie van Wetenschappen) |
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Interdisciplinary sciences |
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Interdisciplinary sciences Gyevi-Nagy, L (via Mendeley Data) SYVA: A program to analyze symmetry of molecules based on vector algebra |
topic_facet |
Interdisciplinary 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. |
author |
Gyevi-Nagy, L (via Mendeley Data) |
author_facet |
Gyevi-Nagy, L (via Mendeley Data) |
author_sort |
Gyevi-Nagy, L (via Mendeley Data) |
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 |
publishDate |
2017 |
url |
http://nbn-resolving.org/urn:nbn:nl:ui:13-refs-ro https://easy.dans.knaw.nl/ui/datasets/id/easy-dataset:71354 |
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Orca |
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Orca |
op_relation |
1 xd4g8hyjf2 http://nbn-resolving.org/urn:nbn:nl:ui:13-refs-ro doi:10.17632/xd4g8hyjf2.1 https://easy.dans.knaw.nl/ui/datasets/id/easy-dataset:71354 |
op_rights |
OPEN_ACCESS: The data are archived in Easy, they are accessible elsewhere through the DOI https://dans.knaw.nl/en/about/organisation-and-policy/legal-information/DANSLicence.pdf László Gyevi-Nagy |
op_doi |
https://doi.org/10.17632/xd4g8hyjf2.1 |
_version_ |
1770273328158736384 |