Improved convergence in orbital localization methods

Ronnie Barr, Harold Basch

    Research output: Contribution to journalArticlepeer-review

    14 Scopus citations


    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 languageEnglish
    Pages (from-to)537-540
    Number of pages4
    JournalChemical Physics Letters
    Issue number3
    StatePublished - 1 May 1975


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