✦ LIBER ✦
Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state
✍ Scribed by Peter G. Burton; Robert J. Buenker; Pablo J. Bruna; Sigrid D. Peyerimhoff
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 681 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
It is demonstrated by direct comparison with a full CI calculation for BH (DZ basis at re) that the corresponding energy value can be obtained to hi@ accuracy (0.01 kJ/mol-l) by employins cstrapolation from a series of MRD CI trurments which consider at most a small fraction of the total configuration space (order I7019 versus 132686). The perturbative methods employed L&T of quite general applicability and are seen to provide high ovenlI accuracy in an economically fcaslble manner. Volume 95. numhcr 4.5 CHEMICAL PHYSICS LFD-TERS