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Analytical gradients for MP2, double hybrid functionals,and TD‐DFT with polarizable embedding described by fluctuating charges |
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| Authors: | Ivan Carnimeo Chiara Cappelli Vincenzo Barone |
| Affiliation: | 1. Istituto Italiano Di Tecnologia (IIT), Compunet, Pisa, Italy;2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy;3. Scuola Normale Superiore, Pisa, Italy |
| Abstract: | |
| Keywords: | quantum mechanics/molecular mechanics fluctuating charges excited states DFT MP2 gradients TD‐DFT |