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On the use of local basis sets for localized molecular orbitals

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Abstract

Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6.

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Authors and Affiliations

  1. Institut für Theoretische Chemie der Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany

    Hermann Stoll, Gerhard Wagenblast & Heinzwerner Preuβ

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  1. Hermann Stoll
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  2. Gerhard Wagenblast
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  3. Heinzwerner Preuβ
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Stoll, H., Wagenblast, G. & Preuβ, H. On the use of local basis sets for localized molecular orbitals. Theoret. Chim. Acta 57, 169–178 (1980). https://doi.org/10.1007/BF00574903

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  • DOI: https://doi.org/10.1007/BF00574903

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