Article ID Journal Published Year Pages File Type
9577538 Chemical Physics Letters 2005 6 Pages PDF
Abstract
Compact analytical formulas are given for exchange integrals and three-center nuclear attraction integrals using nonorthogonal Slater orbitals with equal and different exponents which appear in a Hylleraas-CI basis. Since all exponents in the integrals may be different, they are appropriate to optimize exponents and therefore to shorten the wave function expansions.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Analytical expressions of exchange and three-center nuclear attraction integrals over 1s and 2s Slater orbitals with different exponents
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