Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries

Brian J. Salter-Duke

    Research output: Contribution to journalComment/debate


    Spin-orbit correction terms for use in Gaussian-2 theory and other model chemistries for third-row atoms and molecules are calculated by several methods with the objective of finding a reliable method that can be applied in a routine and economical manner in the spirit of Gaussian model chemistries. The results are evaluated for the test set of molecules and ions used in the original extension of Gaussian-2 theory to third-row atoms. Further results are presented for systems where Gaussian-2 results are reported in the literature without spin-orbit correction terms and for some larger molecules.
    Original languageEnglish
    Pages (from-to)1552-1556
    Number of pages5
    JournalJournal of Computational Chemistry
    Issue number13
    Publication statusPublished - 2001


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