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Ab initio calculations on large molecules using molecular fragments. Preliminary investigations

โœ Scribed by Ralph E. Christoffersen; Gerald M. Maggiora


Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
475 KB
Volume
3
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


Ab initio calculations on large molecule
โœ Timothy D. Davis; Ralph E. Christoffersen; Gerald M. Maggiora ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 410 KB

An ab initio procedure, designed for investigation of large molecules and based upon studies of molecular frag ments, is extended to open shell systems u,sing the unresticted Hartree-Fock method. Investigated initially are the ethyl and vinyl radicals, and the ethylene triplet state.

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

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