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A Hartree-Fock-Roothaan analogon using the principle of variance minimization

✍ Scribed by Gerhard Pauli; Heinz Kleindienst


Publisher
Springer
Year
1984
Tongue
English
Weight
660 KB
Volume
64
Category
Article
ISSN
1432-2234

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Use of STOs in Hartree-Fock calculations
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In this study it is demonstrated that STO Slater-type orbital basis sets are particularly well suited to pseudospectral Hartree᎐Fock Ž . calculations. The reduction of two-electron integrals, to ones that are at worst equivalent to a one-electron integral over three centers, eliminates the need for