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Analytical gradients for MP2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges
A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartree–Fock (HF) and Kohn–Sham (KS) methods has been extended to energies and analytical gradients for MP2, double hybrid functionals, and TD‐DFT models, thus allowing the computation of equilibrium struc...
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| Publicado no: | J Comput Chem |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5054946/ https://ncbi.nlm.nih.gov/pubmed/26399473 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24195 |
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