ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We 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. We show that we do 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. We illustrate this feature in calculations on small dyatomic molecules. © 1992 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440827
Permalink