๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Evaluation of Gaussian basis sets in ab initio

โœ Scribed by John W. Jost; Chester T. O'Konski

Book ID
103207133
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
540 KB
Volume
111
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Small gaussian basis sets for AB initio
Small gaussian basis sets for AB initio calculations on large molecules
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

Splicing I: Using mixed basis sets in ab
Splicing I: Using mixed basis sets in ab initio calculations
โœ Jan H. Jensen; Mark S. Gordon ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 515 KB

The effect of mixing (or "splicing") extended and minimal basis sets on molecular properties such as geometries, Mulliken charges, dipoles, and internal rotation barriers was studied for several test molecules. The effect is gauged by comparison with full extended basis set calculations. It is found