libreta: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation
Author:
Affiliation:
1. Department of Chemistry, University of Illinois at Urbana—Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, United States
Funder
Division of Chemistry
Core Research for Evolutional Science and Technology
National Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00788
Reference83 articles.
1. Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
2. Evaluation of molecular integrals over Gaussian basis functions
3. One- and two-electron integrals over cartesian gaussian functions
4. Computation of electron repulsion integrals involving contracted Gaussian basis functions
5. New variations in two-electron integral evaluation in the context of direct SCF procedures
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