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Some aspects of parallelization of two-electron integrals in molecular orbital programs

โœ Scribed by S. R. Gadre; S. A. Kulkarni; A. C. Limaye; R. N. Shirsat


Publisher
Springer
Year
1991
Tongue
English
Weight
856 KB
Volume
18
Category
Article
ISSN
1434-6060

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Use of molecular symmetry in two-electro
โœ P. ฤŒรกrsky; B. A. Hess Jr.; L. J. Schaad ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 598 KB

A computer program is described which evaluates the second-order M#ller-Plesset energy using the integral list formed by HONDO 5. In this program use may be made of full molecular symmetry for most common point groups, even if they contain two-dimensional representations. The algorithm for the integ