Unified treatment of two-center overlap, coulomb, and kinetic-energy integrals

H. David Todd; Kenneth G. Kay; Harris J. Silverstone

Unified treatment of two-center overlap, coulomb, and kinetic-energy integrals

H. David Todd
, Kenneth G. Kay
, Harris J. Silverstone

Johns Hopkins University

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

A single analytical formula is derived which gives the two-center overlap, Coulomb, nuclear-attraction, and kinetic-energy integrals as special cases. There are no difficulties when orbital exponents are nearly equal. Simplification of the derivative operators, which are characteristic of the approach, is discussed in detail. A computational scheme is outlined, and computing times are given.

Original language	English
Pages (from-to)	3947-3950
Number of pages	4
Journal	Journal of Chemical Physics
Volume	53
Issue number	10
State	Published - 1970
Externally published	Yes

Cite this

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abstract = "A single analytical formula is derived which gives the two-center overlap, Coulomb, nuclear-attraction, and kinetic-energy integrals as special cases. There are no difficulties when orbital exponents are nearly equal. Simplification of the derivative operators, which are characteristic of the approach, is discussed in detail. A computational scheme is outlined, and computing times are given.",

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AB - A single analytical formula is derived which gives the two-center overlap, Coulomb, nuclear-attraction, and kinetic-energy integrals as special cases. There are no difficulties when orbital exponents are nearly equal. Simplification of the derivative operators, which are characteristic of the approach, is discussed in detail. A computational scheme is outlined, and computing times are given.

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Unified treatment of two-center overlap, coulomb, and kinetic-energy integrals

Abstract

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