Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
Author:
Affiliation:
1. Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA
Funder
U.S. Department of Energy (DOE)
Air Force Office of Scientific Research (AFOSR)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/1.4907717
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1. Second‐order perturbation theory with a complete active space self‐consistent field reference function
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4. Multireference perturbation theory for large restricted and selected active space reference wave functions
5. Introduction ofn-electron valence states for multireference perturbation theory
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