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An approximate ab initio theory of large molecular systems

✍ Scribed by G.P. Das

Book ID
103026895
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
543 KB
Volume
147
Category
Article
ISSN
0009-2614

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✦ Synopsis

An approximate ab initio method for treating molecular systems is presented. Important simplifications both in the nature of the wavefktctiott as well as the multicenter integrals makes the approach comparable in cost to some of the semi-empirical schemes. At the same time the method can lead to a more consistent and reliable characterization of properties of large systems than the semi-empirical schemes. Numerical examples are presented.

πŸ“œ SIMILAR VOLUMES

Matrix elements for an approximate ab in
Matrix elements for an approximate ab initio Ο€-electron theory
✍ Phillip W. Pilkington; Stanley C. Neely πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 935 KB

## Abstract This work involves the derivation of approximate forms for the matrix elements of an __ab initio__ π‐electron molecular orbital theory. The result may be described as a complete neglect of differential overlap mathematical formalism plus σ‐π exchange. The basis set of Ο€ atomic functions

An ab initio method for approximation of
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✍ S. Roszak; P. C. Hariharan; Joyce J. Kaufman πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 294 KB πŸ‘ 2 views

An ab initio method for calculation on many-electron molecular systems with the approximation of the inactive part of a molecule by frozen molecular fragment is presented. In the following method the SCF calculations are performed in two series. First the molecular orbitals resulting from the first

Ab-initio and approximately rigorous cal
Ab-initio and approximately rigorous calculations on small, medium, and large systems
✍ Joyce J. Kaufman; Herbert E. Popkie; Harry J. T. Preston πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 615 KB

## Abstract We have explored two areas of approximately rigorous calculations for computing nonempirical wave functions for heavy and/or large molecules orders of magnitude faster than with conventional __ab__‐__initio__ methods but with the same chemical accuracy. First, we have developed and use