Abstract
A unified treatment of one-electron two-center integrals over noninteger n Slater-type orbitals is described. Using an appropriate prolate spheroidal coordinate system with the two atomic centers as foci, all the molecular integrals are expressed by a single analytical formula which can be readily and compactly programmed. The analysis of the numerical performance of the computational algorithm is also presented.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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