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...
| Published in: | Journal of Computational Chemistry |
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| Main Author: | |
| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
Wiley
2007
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| Subjects: | |
| Online Access: | 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 |
| Summary: | 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 |
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