Geometry optimization using generalized, chemically meaningful constraints

Abstract An external geometry optimizer (BOptimize) is described that can be used together with a number of existing quantum‐chemical codes (Gaussian, Gamess‐UK, Turbomole, ADF, Orca, Priroda, Spartan‐PM3, Mopac) and allows flexible and general constrained optimizations. Some details of the implemen...

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Published in:Journal of Computational Chemistry
Main Author: Budzelaar, Peter H. M.
Format: Article in Journal/Newspaper
Language:English
Published: Wiley 2007
Subjects:
Orca
Online Access:http://dx.doi.org/10.1002/jcc.20740
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.20740
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spelling crwiley:10.1002/jcc.20740 2024-06-23T07:55:58+00:00 Geometry optimization using generalized, chemically meaningful constraints Budzelaar, Peter H. M. 2007 http://dx.doi.org/10.1002/jcc.20740 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.20740 https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20740 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Journal of Computational Chemistry volume 28, issue 13, page 2226-2236 ISSN 0192-8651 1096-987X journal-article 2007 crwiley https://doi.org/10.1002/jcc.20740 2024-06-13T04:20:28Z Abstract An external geometry optimizer (BOptimize) is described that can be used together with a number of existing quantum‐chemical codes (Gaussian, Gamess‐UK, Turbomole, ADF, Orca, Priroda, Spartan‐PM3, Mopac) and allows flexible and general constrained optimizations. Some details of the implementation are discussed, and examples are provided of constrained optimizations that would be difficult or impossible to perform with existing optimizers. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007 Article in Journal/Newspaper Orca Wiley Online Library Journal of Computational Chemistry 28 13 2226 2236
institution Open Polar
collection Wiley Online Library
op_collection_id crwiley
language English
description Abstract An external geometry optimizer (BOptimize) is described that can be used together with a number of existing quantum‐chemical codes (Gaussian, Gamess‐UK, Turbomole, ADF, Orca, Priroda, Spartan‐PM3, Mopac) and allows flexible and general constrained optimizations. Some details of the implementation are discussed, and examples are provided of constrained optimizations that would be difficult or impossible to perform with existing optimizers. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
format Article in Journal/Newspaper
author Budzelaar, Peter H. M.
spellingShingle Budzelaar, Peter H. M.
Geometry optimization using generalized, chemically meaningful constraints
author_facet Budzelaar, Peter H. M.
author_sort Budzelaar, Peter H. M.
title Geometry optimization using generalized, chemically meaningful constraints
title_short Geometry optimization using generalized, chemically meaningful constraints
title_full Geometry optimization using generalized, chemically meaningful constraints
title_fullStr Geometry optimization using generalized, chemically meaningful constraints
title_full_unstemmed Geometry optimization using generalized, chemically meaningful constraints
title_sort geometry optimization using generalized, chemically meaningful constraints
publisher Wiley
publishDate 2007
url http://dx.doi.org/10.1002/jcc.20740
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.20740
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20740
genre Orca
genre_facet Orca
op_source Journal of Computational Chemistry
volume 28, issue 13, page 2226-2236
ISSN 0192-8651 1096-987X
op_rights http://onlinelibrary.wiley.com/termsAndConditions#vor
op_doi https://doi.org/10.1002/jcc.20740
container_title Journal of Computational Chemistry
container_volume 28
container_issue 13
container_start_page 2226
op_container_end_page 2236
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