Geometry optimization using generalized, chemically meaningful constraints |
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| Authors: | Budzelaar Peter H M |
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| Affiliation: | Department of Chemistry, University of Manitoba, Winnipeg, Canada MB R3T 2N2. budzelaa@cc.umanitoba.ca |
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| 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. |
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| Keywords: | geometry optimization constraints projection Lagrangian |
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