Multi-state pair-density functional theory
Author:
Affiliation:
1. Department of Chemistry
2. Chemical Theory Center, and Minnesota Supercomputing Institute
3. University of Minnesota
4. Minneapolis
5. USA
Abstract
Multi-state Pair-Density Functional Theory (MS-PDFT) gives the correct topology of interacting potential energy surfaces where state-specific calculations fail.
Funder
National Science Foundation
Air Force Office of Scientific Research
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00037J
Reference64 articles.
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5. Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)
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