Use of STOs in Hartree-Fock calculations
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Kennedy, H. L.; Zhao, Y.
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Article
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1999
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John Wiley and Sons
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English
⚖ 194 KB
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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