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Semi-analytic evaluation of 1, 2 and 3-electron Coulomb integrals with Gaussian expansion of distance operators w= RC1−nRD1−m, RC1−nr12−m, r12−n r13−m
2020
INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS ICNAAM 2019
The equations derived help to evaluate semi-analytically (mostly for k=1,2 or 3) the important Coulomb integrals (r1)...(rk) W(r1,...,rk) dr1...drk, where the one-electron density(r1), is a linear combination (LC) of Gaussian functions of position vector variable r1. It is capable to describe the electron clouds in molecules, solids or any media/ensemble of materials, weight W is the distance operator indicated in the title. R stands for nucleus-electron and r for electron-electron
doi:10.1063/5.0026481
fatcat:wgr5mgryozg2joyj26yeaqc6xq