The selection of angles for effecting transformations of orbital pairs in localisation processes

J. A. Hunter

Research output: Contribution to journalArticle

Abstract

The use of the FORTRAN function ATAN2, or an equivalent prescriptin, is shown to simplify the choice of the angle required to effect the transformation of a pair of molecular orbitals into a more localised pair and thus to expidite convergence of the localisation process. © 1979.

Original languageEnglish
Pages (from-to)199-202
Number of pages4
JournalChemical Physics Letters
Volume68
Issue number1
Publication statusPublished - 1 Dec 1979

Fingerprint Dive into the research topics of 'The selection of angles for effecting transformations of orbital pairs in localisation processes'. Together they form a unique fingerprint.

Cite this