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Faster finite-difference calculations of molecular properties

โœ Scribed by D. J. Mullally; J. W. McIver Jr

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
366 KB
Volume
4
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

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 MINDOh 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.

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## Abstract Single crystals of 5โ€(4โ€chlorophenyl)โ€2,2โ€dimethylโ€3โ€(1,2,4โ€triazolโ€1โ€ylmethyl)โ€pentomโ€3โ€ol (tebuconazole) were obtained in toluene. The singleโ€crystal Xโ€ray diffraction studies showed that it crystallized in the monoclinic system, with space group __P__2(1)__/c__ and crystal parameter