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Self-consistent approximation and fifth virial coefficients

โœ Scribed by R.V. Gopala Rao; K. Narasimha Swamy


Publisher
Elsevier Science
Year
1972
Weight
326 KB
Volume
58
Category
Article
ISSN
0031-8914

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NDDO fragment self-consistent field appr
โœ Gyรถrgy G. Ferenczy; Jean-Louis Rivail; Pรฉter R. Surjรกn; Gรกbor Nรกray-Szabรณ ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 653 KB

A semi-empirical NDDO method, generalized from a similar scheme at the CNDO/2 level developed previously, is presented to treat very large molecules. The extended molecular system is divided into a relatively small subsystem where substantial chemical changes take place and an environment remaining