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Gaussian expansion method for molecular integrals of molecular properties
Author(s) -
Matsuoka Osamu
Publication year - 1971
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.560050102
Subject(s) - gaussian , slater integrals , moment (physics) , volume integral , field (mathematics) , order of integration (calculus) , mathematics , physics , mathematical analysis , statistical physics , classical mechanics , quantum mechanics , pure mathematics , integral equation
The finite Gaussian Expansion method for molecular integrals proposed by Taketa, O‐ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so‐called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight‐ or ten‐term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.