Improved convergence in orbital localization methods

Ronnie Barr; Harold Basch

doi:10.1016/0009-2614(75)85235-3

Improved convergence in orbital localization methods

Ronnie Barr, Harold Basch

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Abstract

A new method for choosing the rotation angle in the usual indirect localization procedure consisting of the iterative use of 2 × 2 rotation matrices is suggested. Calculations reported here obtaining the localized orbitals of the water molecule show this new method to converge much more quickly and to a significantly better numerical value of the localization criterion than previous methods.

Original language	English
Pages (from-to)	537-540
Number of pages	4
Journal	Chemical Physics Letters
Volume	32
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(75)85235-3
State	Published - 1 May 1975

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title = "Improved convergence in orbital localization methods",

abstract = "A new method for choosing the rotation angle in the usual indirect localization procedure consisting of the iterative use of 2 × 2 rotation matrices is suggested. Calculations reported here obtaining the localized orbitals of the water molecule show this new method to converge much more quickly and to a significantly better numerical value of the localization criterion than previous methods.",

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AB - A new method for choosing the rotation angle in the usual indirect localization procedure consisting of the iterative use of 2 × 2 rotation matrices is suggested. Calculations reported here obtaining the localized orbitals of the water molecule show this new method to converge much more quickly and to a significantly better numerical value of the localization criterion than previous methods.

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Improved convergence in orbital localization methods

Abstract

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