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Comparison of the RHF , NDDO , and MOM molecular one‐electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents
Author(s) -
Zeiss G. D.,
Whitehead M. A.
Publication year - 1984
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.540050214
Subject(s) - diatomic molecule , basis set , slater type orbital , basis (linear algebra) , slater determinant , molecular orbital , physics , hartree–fock method , atomic physics , electron , atomic orbital , quantum mechanics , molecular orbital theory , mathematics , molecule , geometry
The effect of different exponents, Slater, Burns, Clementi, and Best Limited Molecular Orbital ( BLMO ) on the approximate one‐electron property expectation values from minimum basis‐set calculations is reported for Roothaan–Hartree–Fock ( RHF ), neglect of diatomic differential overlap ( NDDO ), and maximum overlap method ( MOM ) calculations on FH, CO, and LiH.