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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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 |
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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 |
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Orca |
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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 |
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28 |
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13 |
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2226 |
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2236 |
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1802648778651467776 |