Prescreening of two‐electron integral derivatives in SCF gradient and Hessian calculations
- 1 November 1991
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 12 (9), 1058-1064
- https://doi.org/10.1002/jcc.540120903
Abstract
The definition and implementation of a rigorous two‐electron integral bound based on Schwarz' inequality both for gradient and hessian calculations is presented. Tests demonstrate the advantages of this easily implemented and effective bound.This publication has 10 references indexed in Scilit:
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