A small gaussian lobe basis is given for MO SCF calculations on iodine compounds within reasonable computing times. The reliability of the calculations is tested by a comparison of the calculated with the experimental X-ray fluorescence spectrum of iodine. The agreement of both, as well as the corre
β¦ LIBER β¦
Comments on a small gaussian basis set used in recent work on polymers
β Scribed by D.B. Cook
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 204 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A small gaussian basis set for non-empir
β
Bernd M. Rode
π
Article
π
1974
π
Elsevier Science
π
English
β 433 KB
Long range interaction energies using Ga
β
T. R. Singh; J. F. Bukta; W. J. Meath
π
Article
π
1972
π
John Wiley and Sons
π
English
β 457 KB
On the use of an extended nucleus in Dir
β
Yasuyuki Ishikawa; H. M. Quiney
π
Article
π
1987
π
John Wiley and Sons
π
English
β 485 KB
On the use of gaussian-type functions in
β
Yasuyuki Ishikawa; Hideo Sekino
π
Article
π
1988
π
John Wiley and Sons
π
English
β 295 KB
On the use of small atomic basis sets in
β
H. B. Jansen; P. Ros
π
Article
π
1972
π
Springer
π
English
β 557 KB
On the relative importance of core and v
β
Paul G. Mezey; Ch. V. S. Ramachandra Rao
π
Article
π
1980
π
John Wiley and Sons
π
English
β 519 KB
## Abstract Several βcoreβdeficientβ small Gaussian basis sets were constructed and analyzed in terms of the balance requirements of functions that contribute predominantly to the core. Variations in the conformational energy barriers and geometrical parameters for ammonia and ethane, calculated wi