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

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Molecular orbitals

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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. {\circledC} 1979.",
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The selection of angles for effecting transformations of orbital pairs in localisation processes. / Hunter, J. A.

In: Chemical Physics Letters, Vol. 68, No. 1, 01.12.1979, p. 199-202.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The selection of angles for effecting transformations of orbital pairs in localisation processes

AU - Hunter, J. A.

PY - 1979/12/1

Y1 - 1979/12/1

N2 - 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.

AB - 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.

M3 - Article

VL - 68

SP - 199

EP - 202

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1

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