An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

The Journal of Physical Chemistry. a
Tosaporn SattasathuchanaMark S Gordon

Abstract

An interface between ab initio quantum mechanics (QM) methods and the general effective fragment potential (EFP2) method, QM-EFP2, is implemented in which the intermolecular interactions between a QM molecule and EFP fragments consist of Coulomb, polarization, exchange repulsion (exrep), and dispersion components. In order to ensure accuracy in the QM-EFP2 exrep interaction energy, the EFP2-EFP2 spherical Gaussian overlap (SGO) approximation is abandoned and replaced with the exact electron repulsion integrals (ERI) that are evaluated with a direct method to reduce disk usage. A Gaussian damping function for the QM-EFP2 Coulomb component damps both the EFP nuclear and electronic charges. A new overlap damping function has been implemented for the QM-EFP2 dispersion component. The current QM-EFP2 implementation has been benchmarked with the S22 and S66 data sets and demonstrates excellent agreement with symmetry-adapted perturbation theory (SAPT) for component energies and with coupled cluster theory [CCSD(T)] for the total interaction energies. Water clusters of various sizes (up to 256 water molecules) have been tested; it is shown that the QM-EFP2 method has an accuracy that is comparable to that of EFP2-EFP2. It has been sho...Continue Reading

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Citations

Apr 24, 2020·The Journal of Chemical Physics·Giuseppe M J BarcaMark S Gordon
May 28, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Valerij Kuznetsov
Dec 23, 2020·Journal of Computational Chemistry·Bartosz BłasiakWojciech Bartkowiak
May 8, 2021·Accounts of Chemical Research·Daniele LocoJean-Philip Piquemal

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