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

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• 作者：Bastien Mussard ; P茅ter G. Szalay ; J谩nos G. 脕ngy谩n
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：May 13, 2014
• 年：2014
• 卷：10
• 期：5
• 页码：1968-1979
• 全文大小：491K
• 年卷期：v.10,no.5(May 13, 2014)
• ISSN：1549-9626

文摘

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鈥揊ock-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.