✦ LIBER ✦
An extended basis set lcao xα treatment of NiH and Ni2
✍ Scribed by B.I. Dunlap; H.L. Yu
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 410 KB
- Volume
- 73
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
An extended bass set LCAO XP calculation on NIH yields agreement wtth experunent and ab initlo calcuIatrons. However, for NIP our results are In sharp disagreement w~tb various ab uutlo calcutat~ons. possibly due to basis set effects rather than fundamental ddferences between density functional and Hartree-Fock based approaches_