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Title: Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/1.5111869 · OSTI ID:1604455
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. The Ohio State Univ., Columbus, OH (United States); The Ohio State University
  2. The Ohio State Univ., Columbus, OH (United States)
+ Show Author Affiliations

Extended symmetry-adapted perturbation theory (XSAPT) uses a self-consistent charge embedding to capture many-body polarization, in conjunction with a pairwise-additive SAPT calculation of intermolecular interaction energies. The original implementation of XSAPT is based on charges that are fit to reproduce molecular electrostatic potentials, but this becomes a computational bottleneck in large systems. Charge embedding based on modified Hirshfeld atomic charges is reported here, which dramatically reduces the computational cost without compromising accuracy. Exemplary calculations are presented for supramolecular complexes such as C60@C60H28, a DNA intercalation complex, and a 323-atom model of a drug molecule bound to an enzyme active site. The proposed charge embedding should be useful in other fragment-based quantum chemistry methods as well.

Research Organization:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
SC0008550; SC0008850
OSTI ID:
1604455
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 151; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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