Lanthanide crystal field fitting routine

Published: 1 January 1971| Version 1 | DOI: 10.17632/7fjf67p3b5.1
Contributor:
G.E. Stedman

Description

Title of program: CRYSTAL FIELD AND G VALUE Catalogue Id: ACAB_v1_0 Nature of problem The electronic states of paramagnetic ions in crystals are split by the electric field from other ions. These splittings may be fitted by a suitable choice of crystal field parameters. The routine performs this fit and outputs a comparison of experimental and theoretical energies, and also (as required) g-values and wavefunctions for the crystal field states. Versions of this program held in the CPC repository in Mendeley Data ACAB_v1_0; CRYSTAL FIELD AND G VALUE; 10.1016/0010-4655(71)90052-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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