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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Detalles Bibliográficos
Autores principales: Carnimeo, Ivan, Cappelli, Chiara, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2015
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5054946/
https://www.ncbi.nlm.nih.gov/pubmed/26399473
http://dx.doi.org/10.1002/jcc.24195

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5054946/
https://www.ncbi.nlm.nih.gov/pubmed/26399473
http://dx.doi.org/10.1002/jcc.24195

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