๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Improved FSGO basis functions for ab initio calculations on large molecules

โœ Scribed by B.V. Cheney


Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
563 KB
Volume
18
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


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

Near ab-initio methods for the calculati
โœ Roman Osman; Harel Weinstein ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 571 KB

Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t