Naslov
Gaussian product rule for two-electron wave functions

Autori
Kovačević, Goran

Izvornik
The Journal of chemical physics (0021-9606) 157 (2022); 084123, 8

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
wavefunctions ; Gaussian basis ; Hamiltonian ; electron repulsion

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Interdisciplinarne prirodne znanosti

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