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Comparison of RHF , NDDO , and MOM molecular one‐electron expectation values calculated using weighted and unweighted STO – NG (ω) basis functions
Author(s) -
Zeiss G. D.,
Whitehead M. A.
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040108
Subject(s) - chemistry , function (biology) , basis (linear algebra) , mathematics , genetics , biology , geometry
Abstract The effect of basis functions on molecular one‐electron property expectation values calculated by approximate methods is examined using weighted and unweighted least‐squares Gaussian‐type orbital function expansions of Slater‐type orbital functions.