Gaussian product rule for two-electron wave functions (CROSBI ID 315879)
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Podaci o odgovornosti
Kovačević, Goran
engleski
Gaussian product rule for two-electron wave functions
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.
wavefunctions ; Gaussian basis ; Hamiltonian ; electron repulsion
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Podaci o izdanju
Povezanost rada
Fizika, Interdisciplinarne prirodne znanosti, Kemija