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Vianna, R.O.; Custodio, R.; Chacham, H.; Mohallem, J.R.
Proceedings of the international symposium on Atomic, molecular, and condensed matter theory and computational methods1992
Proceedings of the international symposium on Atomic, molecular, and condensed matter theory and computational methods1992
AbstractAbstract
[en] The authors use the continuous formulation for the matrix Hartree-Fock method, called the generator-coordinate-Hartree-Fock method, to rephrase a theorem of Nakatsuji et al. concerning the improvement of the Hellmann-Feynman forces calculated with nuclei-centered GTO basis functions. It is shown that one does not need to increase the size of the basis set in order to obtain reliable Hellmann-Feynman forces, but just use a self-consistent set so that, starting with some s-type GTOs, the p-type GTOs are a subset of the derivatives of those s-type GTOS, and so on. The authors illustrate this feature in calculations on small diatomic molecules
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Loewdin, P.O.; Oehrn, N.Y.; Sabin, J.R.; Zerner, M.C. (Florida Univ., Gainesville, FL (United States)) (eds.); 900 p; 1992; p. 311-318; John Wiley and Sons, Inc; New York, NY (United States); International symposium on atomic, molecular, and condensed matter theory and computational methods; St. Augustine, FL (United States); 14-21 Mar 1992; John Wiley and Sons, Inc., 605 Third Avenue, New York, NY 10158
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Book
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Conference
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