Comparison of the  RHF ,  NDDO , and  MOM  molecular one‐electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and  BLMO  exponents | Zendy

Zeiss G. D. | Zendy; Whitehead M. A. | Zendy

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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.

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