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Faster finite-difference calculations of molecular properties
Ist Teil von
Journal of computational chemistry, 1983, Vol.4 (4), p.552-555
Ort / Verlag
New York: John Wiley & Sons, Inc
Erscheinungsjahr
1983
Link zum Volltext
Quelle
Wiley Online Library Journals Frontfile Complete
Beschreibungen/Notizen
A very simple yet effective device for reducing the number of self‐consistent‐field (SCF) cycles in central finite‐difference calculations of molecular properties is presented. The efficiency of this is demonstrated by MINDO/2 calculations of the force constants of a variety of molecules. The device consists of using information about the wavefunction at two values of a perturbation parameter to provide an estimate of the wavefunction at a third. This estimate is then used as an initial guess in an SCF procedure. The underlying theory is discussed and applications to other problems are suggested.