๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Ab initio calculations with small ellipsoidal gaussian basis sets. II

โœ Scribed by van Duijnen, P.Th.; Cook, D.B.


Book ID
127327957
Publisher
Taylor and Francis Group
Year
1971
Tongue
English
Weight
571 KB
Volume
22
Category
Article
ISSN
0026-8976

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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 of molecules with
โœ P. Russegger; H. Lischka; P. Schuster ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 285 KB

Near HF energies un be obtained with smallGT0 basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remein aknost unchangtxl, if the number of gaus- sian functions representing the cusp at the nuclei is reduced drastically.