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Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems
An efficient analytical energy gradient algorithm for the cluster-in-molecule (CIM) second order Møller–Plesset perturbation theory (MP2) method is presented. In our algorithm, the gradient contributions from the nonseparable term of the two-body density matrix on a given atom is extracted from calc...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6827198/ https://ncbi.nlm.nih.gov/pubmed/31091102 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00259 |
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