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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.