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Reliable Hellmann–Feynman forces for nuclei‐centered GTO basis of standard size
Author(s) -
Vianna Reinaldo O.,
Custódio Rogério,
Chacham Hélio,
Mohallem José Rachid
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440827
Subject(s) - basis (linear algebra) , basis set , feynman diagram , hartree–fock method , type (biology) , quantum mechanics , generator (circuit theory) , matrix (chemical analysis) , physics , set (abstract data type) , chemistry , atomic physics , statistical physics , molecule , mathematics , computer science , power (physics) , geometry , ecology , chromatography , biology , programming language
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.