Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges

Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges

© 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 36(2015), 31 vom: 05. Dez., Seite 2271-90
1. Verfasser: Carnimeo, Ivan (VerfasserIn)
Weitere Verfasser: Cappelli, Chiara, Barone, Vincenzo
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2015
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't DFT MP2 TD-DFT excited states fluctuating charges gradients quantum mechanics/molecular mechanics Formamides mehr... Pyridines Pyrimidines Water 059QF0KO0R Acetone 1364PS73AF formamide 4781T907ZS pyrimidine K8CXK5Q32L pyridine NH9L3PP67S
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