Unified Treatment of Two-Center Overlap, Coulomb, and Kinetic-Energy Integrals
- 15 November 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 53 (10) , 3951-3956
- https://doi.org/10.1063/1.1673865
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.Keywords
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