An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method
Version of Record online: 19 AUG 2010
Copyright © 2010 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
Volume 110, Issue 15, pages 2938–2948, December 2010
How to Cite
Shepard, R., Gidofalvi, G. and Hovland, P. D. (2010), An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method. Int. J. Quantum Chem., 110: 2938–2948. doi: 10.1002/qua.22867
- Issue online: 8 JUL 2010
- Version of Record online: 19 AUG 2010
- Manuscript Accepted: 24 MAY 2010
- Manuscript Received: 30 APR 2010
- Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy
- Mathematical, Information, and Computational Sciences Division subprogram of the Office of Advanced Scientific Computing Research, Office of Science, U.S. Dept. of Energy. Grant Number: DE-AC02-06CH11357
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