Gaussian product rule for two-electron wave functions.

J Chem Phys

Ruđer Bošković Institute, P.O.B. 180, Bijenička 54, HR-10002 Zagreb, Croatia.

Published: August 2022

The Gaussian product rule for two-electron wave functions is introduced. The two-electron Gaussian product rule enables a new way for solving two-electron integrals. The solution is demonstrated with an example of the two-center two-electron integral in solid harmonic Gaussian basis. The solution is obtained by expanding inverse inter-electron separation and integrating in spherical coordinates. The resulting integral separates into four integrals, three of which are straightforward to solve. The remaining integral can be solved with Boys-like functions. It is demonstrated that the solution can deliver results with accuracy comparable with that of the McMurchie-Davidson scheme.

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Source
http://dx.doi.org/10.1063/5.0101387DOI Listing

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