Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory

0494831 - ÚOCHB 2019 RIV US eng J - Článek v odborném periodiku
Řezáč, Jan - Greenwell, C. - Beran, G. J. O.
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.
Journal of Chemical Theory and Computation. Roč. 14, č. 9 (2018), s. 4711-4721. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR(CZ) GBP208/12/G016
Institucionální podpora: RVO:61388963
Klíčová slova: density functional theory * intermolecular interaction energies * D3 dispersion
Obor OECD: Physical chemistry
Impakt faktor: 5.313, rok: 2018

Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to molecular crystals. Here, an accurate and computationally inexpensive dispersion-corrected second-order Møller-Plesset perturbation theory model (MP2D) is presented. MP2D recasts the highly successful dispersion-corrected MP2C model in a framework based on Grimme's D3 dispersion correction, combining Grimme's D3 dispersion coefficients with new analogous uncoupled Hartree-Fock ones and five global empirical parameters. MP2D is faster than MP2C, and unlike MP2C, it is suitable for geometry optimizations and can describe both intra- and intermolecular noncovalent interactions with high accuracy. MP2D approaches the accuracy of higher-level ab initio wave function techniques and out-performs a widely used hybrid dispersion-corrected density functional on a range of intermolecular, intramolecular, and thermochemical benchmarks.
Trvalý link: http://hdl.handle.net/11104/0287892