Titlebook: Methods in Computational Molecular Physics; G. H. F. Diercksen,S. Wilson Book 1983 D. Reidel Publishing Company, Dordrecht, Holland 1983 m

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Computers and Computation in Molecular Physics, has increased the number of problems accessible to investigation considerably and experience with these systems is now available. The 5th generation of computers being discussed at present and expected to be available in the early nineties will certainly have an impact on physics hardly predictable.

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Molecular Integrals for Gaussian Type Functions,The Gaussian type function (GTF) was introduced into quantum chemistry by Boys [1], who showed that the molecular integrals involving GTFs take a reasonably simple form. The field has been reviewed by Shavitt [2], and the present author [3], the latter in 1975, and it is our present purpose to summarize the considerable progress made since 1975.

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978-94-009-7202-5D. Reidel Publishing Company, Dordrecht, Holland 1983

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1389-2185 s. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicompu

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The Multiconfigurational (MC) SCF Method,per-CI methods. The equations for a general second order Newton-Raphson procedure will be derived in a form suitable for large scale applications. Different approximations to the general procedure will be discussed, such as the augmented Hessian and the super-CI methods.

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Book 1983years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simu