Faster finite-difference calculations of molecular properties

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...

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Bibliographische Detailangaben

Veröffentlicht in:	Journal of computational chemistry 1983, Vol.4 (4), p.552-555
Hauptverfasser:	Mullally, D. J., McIver Jr, J. W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Exact sciences and technology Molecular properties and interactions with photons Molecular spectra Physics
Online-Zugang:	Volltext
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