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
β¦ LIBER β¦
Benchmark ab initio calculations of small molecules
β 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.
π SIMILAR VOLUMES
Small gaussian basis sets for AB initio
β
E.L. Mehler; C.H. Paul
π
Article
π
1979
π
Elsevier Science
π
English
β 467 KB
Ab initio calculation of core-electron b
β
P.K. Mukherjee; D.P. Chong
π
Article
π
1985
π
Elsevier Science
π
English
β 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
Simultaneous ab initio calculations of i
β
J. Ackermann; K. Helfrich
π
Article
π
1991
π
Springer
π
English
β 658 KB
The H + CO β HCO reaction studied by ab
β
Peters, Phillip S.; Duflot, Denis; Wiesenfeld, Laurent; Toubin, CeΜline
π
Article
π
2013
π
American Institute of Physics
π
English
β 636 KB
Ab initio theoretical optical rotations
β
Prasad L. Polavarapu; Dilip K. Chakraborty
π
Article
π
1999
π
Elsevier Science
π
English
β 233 KB
Evaluation of small Gaussian basis sets
β
P. Graf; E. L. Mehler
π
Article
π
1981
π
John Wiley and Sons
π
English
β 596 KB