Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction
Author:
Affiliation:
1. Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EdinburghEH14 4AS, U.K.
2. EaStCHEM, School of Chemistry, University of Edinburgh, EdinburghEH9 3FJ, U.K.
Funder
Engineering and Physical Sciences Research Council
Leverhulme Trust
Knut och Alice Wallenbergs Stiftelse
Familjen Erling-Perssons Stiftelse
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00738
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1. Accurate inelastic scattering factors for lithium to argon calculated from MR-SDCI wavefunctions
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5. Ab Initio Calculation of Total X-ray Scattering from Molecules
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