Reliable Hellmann–Feynman forces for nuclei‐centered GTO basis of standard size
作者： Reinaldo O. Vianna , Rog�rio Cust�dio , H�lio Chacham , Jos� Rachid Mohallem
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摘要: We use the continuous formulation for matrix Hartree-Fock method, called generator-coordinate-Hartree-Fock to rephrase a theorem of Nakatsuji et al. concerning improvement Hellmann-Feynman forces calculated with nuclei-centered GTO basis functions. show that we do not need increase size set in order obtain reliable forces, but just self-consistent so that, starting some s-type GTOS, p-type GTOS are subset derivatives those and on. illustrate this feature calculations on small dyatomic molecules. © 1992 John Wiley & Sons, Inc.
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