Analytical gradients for projection-based wavefunction-in-DFT embedding
Author:
Affiliation:
1. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA
2. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
Funder
U.S. Department of Energy
Engineering and Physical Sciences Research Council
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/1.5109882
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5. Density Functional Partition Theory with Fractional Occupations
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