A general program for computing matrix elements in atomic structure with nonorthogonal orbitals

Published: 01-01-1996| Version 1 | DOI: 10.17632/wzhshd9fwb.1
Oleg Zatsarinny


Abstract To solve some problems concerning the atomic structure and transition probabilities, one needs to evaluate the matrix elements of various operators with respect to the configuration wave functions formed from the nonorthogonal one-particle orbitals. The program presented performs the angular integration necessary for expressing such matrix elements as weighted sums of radial integrals. Any amount of nonorthogonality between the orbitals may be presented leading to overlap integrals for the ma... Title of program: ZAP_NO Catalogue Id: ADDV_v1_0 Nature of problem In many atomic processes involving inner atomic shells, the relaxation of electron orbitals plays the important role. The relaxation can be most efficiently included into consideration by using the non-orthogonal orbitals for the initial and final state. This requires the evaluating of the matrix elements of various operators with respect to the non- orthogonal one-particle orbitals. Initially, these matrix elements can be expressed as weighted sums of relevant radial integrals, possibly multipl ... Versions of this program held in the CPC repository in Mendeley Data ADDV_v1_0; ZAP_NO; 10.1016/0010-4655(96)00079-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)