Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid
Author:
Affiliation:
1. School of Chemistry, North Haugh, University of St. Andrews, St. Andrews, Fife, UK KY16 9ST, United Kingdom
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct200824r
Reference130 articles.
1. Accurate and efficient method for the treatment of exchange in a plane-wave basis
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