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A re-examination of the justification of neglect of differential overlap approximations in terms of a power series expansion inS (1980)

Chandler, Graham S. ; Grader, Frederik E.

Springer

Theoretical chemistry accounts 54 (1980), S. 131-144

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ISSN: 1432-2234

Keywords: Neglect of differential overlap methods

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Neglect of differential overlap methods are treated as approximations to calculations in a symmetrically orthogonalized basis. The accuracy of this approximation is investigated in terms of a power series expansion of the overlap matrix. TheS-matrix can be transformed into a matrix which will give a convergent series, and this series is used in the examination. The only approximation having any justification from this point of view is the NDDO method and even this neglects certain important three-electron integrals. Corrected expressions for the repulsion integral scaling factors introduced by Chandrasekharet al. are also derived.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00554120

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