𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Benchmark ab initio calculations of small molecules

✍ Scribed by Ajit J. Thakkar; Clifford E. Dykstra


Book ID
114142904
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
364 KB
Volume
400
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Small gaussian basis sets for AB initio
✍ E.L. Mehler; C.H. Paul πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 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 calculation of core-electron b
✍ P.K. Mukherjee; D.P. Chong πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 111 KB

Vertical ionization polenlials for core orbitals of HF. H20. CO. HCN. and H,CO are calculated with nn nh inilio IrJnsifion operator method. followed by Rayleigh-Schradinger pcrlurbalion theory. The rcsul~ are improved by using LI trznsikn nmmic basis se,. Relarivistic corrcclions are eslimnwd. The a