๐”– Bobbio Scriptorium
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Additional new computational strategies for ab initio calculations on large molecules

โœ Scribed by Joyce J. Kaufman; P. C. Hariharan; Herbert E. Popkie


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
168 KB
Volume
20
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES


Small gaussian basis sets for AB initio
โœ E.L. Mehler; C.H. Paul ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 467 KB

Gausshn basis sets of (Ss, Zp) for carbon, nitrogen, and oxygen, and (7s. Ip) for phosphorous and sulfur hake been ds\eloped for ab initio calculations of biological molecules. Double zeta contracted bases are gRen for all five atoms\_ Minimum bases are given for carbon. nitrogen and oxygen, and a m

Ab initio calculations on large molecule
โœ C. Van Alsenoy ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 553 KB

In the multiplicative integral approximation (MIA), two-electron integrals are evaluated using an expansion of a product of two Gaussians in terms of auxiliary functions. An estimator of the error introduced by the approximation is incorporated in the self-consistent field (SCF) calculations and the