Nuclear attraction integrals computational results

Some Computational Results on Nuclear Attraction Integrals... 

Now we will calculate one by one aU die integrals fliat appear in the Dirac matrix equation. The integral y ) = because die scalar product leads to the nuclear attraction integral with a hydrogen-like atomic orbital, and diis gives the result above (see Appendix H available at booksite.elsevier.com/978-0-444-59436-5, p. e91). The next integral can be computed as follows ... 

Therefore, in order to obtain Va (r) at point r, it is sufficient to calculate the distances of the point from any of the nuclei (trivial) as well as the one-electron integrals, which appear after inserting into Eq. (14.34) Pa(/) = 2 I a./C ) - Within the LCAO MO approximation, the electron density distribution pa represents the sum of products of two atomic orbitals (in general centered at two different points). As a result, the task reduces to calculating typical one-electron three-center integrals of the nuclear attraction type (cf.. Chapter 8 and Appendix P available at booksite.elsevier.com/978-0-444-59436-5), because the third center corresponds to the point r (Fig. 14.14). There is no computational problem with this for contemporary quantum chemistry. 

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