Molecular  SCF  calculations using a basis of numerical orbitals | Zendy

Talman James D. | Zendy

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Molecular SCF calculations using a basis of numerical orbitals

Author(s) -

Talman James D.

Publication year - 1993

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.560480833

Subject(s) - atomic orbital , basis (linear algebra) , bessel function , molecular orbital , basis set , slater type orbital , computational chemistry , physics , molecule , quantum mechanics , chemistry , mathematics , linear combination of atomic orbitals , geometry , electron

Techniques for computing the multicenter integrals required for molecular calculations for orbitals for which the radial factors are given numerically are described. The methods make extensive use of a numerical algorithm for computing spherical Bessel transforms. The feasibility of using these methods is demonstrated by applying them to SCF calculations for the methane molecule. © 1993 John Wiley & Sons, Inc.

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