The MCHF atomic-structure package

Published: 01-01-2000| Version 1 | DOI: 10.17632/pj2yjprghw.1
Contributor:
Charlotte Froese Fischer

Description

Abstract The programs, as described in Computational Atomic Structure: An MCHF Approach (C. Froese Fischer, T. Brage, and P. Jönsson, Institute of Physics (Bristol, 1997)) are collected into an atomic structure package. Included with the package are test examples with complete output of results. Also included are executable binaries for the Intel Linux operating system. The programs have previously been published separately except for a simple continuum CMCHF program with one continuum channel and ass... Title of program: ATSP_MCHF version 1.00 Catalogue Id: ADLY_v1_0 Nature of problem This package determines the energy and associated wave functions for states of atoms and ions in the multiconfiguration Hartree Fock (MCHF) approximation. Once radial functions have been determined, relativistic effects may be included through the diagonalization of the Breit-Pauli Hamiltonian. Given a wve function, various atomic properties can be computed such as E1, E2, .., M1, M2, ... transitions between LS or LSJ states, isotope shift constants, and hyperfine interactions. Autoionization an ... Versions of this program held in the CPC repository in Mendeley Data ADLY_v1_0; ATSP_MCHF version 1.00; 10.1016/S0010-4655(00)00009-6 ADLY_v2_0; ATSP2K; 10.1016/j.cpc.2007.01.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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