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On the use of Gaussian shell type basis orbitals for single-center expansions. I. Evaluation of integrals

✍ Scribed by R. D. Poshusta; V. P. Agrawal; W. D. Moseley

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
472 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Formulas are derived for all Hamiltonian integrals required for molecular computations using a novel basis for single‐center expansions. The basis orbitals depend exponentially upon α(r − ρ)^2^ where r and ρ are the distance from center to electron and to a variationally scaled spherical shell, respectively. Comparisons are made between these so‐called Gaussian shell orbitals (GSO) and the conventional GTO and STO bases for single‐center calculations. A preliminary comparison on H using a single GSO, a non‐integer STO, and a GTO gives the optimized energies: −0.51089 a.u., −0.50504 a.u., and −0.50422 a.u., respectively.

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu

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