Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation

Authors :: Bastien Mussard
János G. Ángyán
Péter G. Szalay
Cristallographie, Résonance Magnétique et Modélisations (CRM2)
Centre National de la Recherche Scientifique (CNRS)-Université de Lorraine (UL)
Institute of Chemistry [Budapest]
Faculty of Sciences [Budapest]
Eötvös Loránd University (ELTE)-Eötvös Loránd University (ELTE)
Source :: Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (5), pp.10.1021/ct401044h. ⟨10.1021/ct401044h⟩
Publication Year :: 2015
Abstract: Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional approximation for the short-range exchange-correlation energy with a Hartree-Fock-type long-range exchange and RPA long-range correlation. The RPA correlation energy has been expressed as a ring coupled cluster doubles (rCCD) theory. The resulting analytical gradients have been implemented and tested for geometry optimization of simple molecules and intermolecular charge transfer complexes, where intermolecular interactions are expected to have a non-negligible effect even on geometrical parameters of the monomers.<br />18 two-column pages + 4 tables and 6 figures

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