III. Analytic approximations of radial orbitals for multiconfigurational Hartree-Fock computations

Published: 1 January 1979| Version 1 | DOI: 10.17632/pytbf4t9rv.1
Contributor:
J.J. Labarthe

Description

Title of program: EDD Catalogue Id: AAKW_v1_0 Nature of problem An analytic non-relativistic atomic multiconfigurational variational program. Central field integrals and non orthogonality between orbitals are accepted. The program makes it possible easily to determine approximate excited orbitals in order to have initial values for the numerical multiconfigurational (MCHF) program. ADAPTATION SUMMARY: Vol:Year:Page 16:1979:325 "0001 QFO" "IV. Approximation of numerical orbitals by Slater functions." J.J. Labarthe Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AAKW_v1_0; EDD; 10.1016/0010-4655(79)90038-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Files

Categories

Atomic Physics, Computational Physics

License