On wave‐function correction to Hellmann–Feynman force: Hartree–fock method | Zendy

Kryachko Eugene S. | Zendy

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On wave‐function correction to Hellmann–Feynman force: Hartree–fock method

Author(s) -

Kryachko Eugene S.

Publication year - 1995

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.560560103

Subject(s) - wave function , truncation (statistics) , basis (linear algebra) , feynman diagram , projector , basis set , hartree–fock method , mathematical physics , atomic orbital , function (biology) , physics , quantum mechanics , quantum electrodynamics , mathematics , geometry , density functional theory , electron , statistics , evolutionary biology , optics , biology

The formula for the wave‐function correction to the Hellmann–Feynman force provided by truncation of a basis set of orbitals centered at nuclei is reexamined. Correct application of a projector technique results in the validity of the Hellmann–Feynman theorem for finite basis sets. © 1995 John Wiley & Sons, Inc.

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