On the use of local basis sets for localized molecular orbitals |
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Authors: | Hermann Stoll Gerhard Wagenblast Heinzwerner Preuβ |
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Affiliation: | (1) Institut für Theoretische Chemie der Universität Stuttgart, Pfaffenwaldring 55, D-7000 Stuttgart 80, Federal Republic of Germany |
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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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Keywords: | Localized molecular orbitals Local basis sets Direct energy minimization |
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