A general multi-configuration Hartree-Fock program

2019-12-06T07:39:07Z (GMT) by Charlotte Froese Fischer
Abstract A general multi-configuration Hartree-Fock program is described. Unlike earlier versions, the present code includes a rotation analysis to determine whether the energy is invariant with respect to a rotation of an orbital basis and off-diagonal Langrange multipliers may be set to zero; if not, orbitals are rotated for a stationary energy. Also a special data structure has been introduced which eliminates numerous evaluations of the same radial integral in the calculation of the potential and ... Title of program: MCHF_88 Catalogue Id: ABZX_v1_0 Nature of problem This program is part of the MCHF atomic structure package [1] for bound state systems. It determines non-relativistic, numerical radial functions and expansion coefficients in the multiconfiguration approximation. Versions of this program held in the CPC repository in Mendeley Data ABZX_v1_0; MCHF_88; 10.1016/0010-4655(91)90137-A This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)