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Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state by Peter G. Burton; Robert J. Buenker; Pablo J. Bruna; Sigrid D. Peyerimhoff is a Physics and Astronomy article available to read on EtoBox.
What is Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state about?
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
Who reads Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Peter G. Burton; Robert J. Buenker; Pablo J. Bruna; Sigrid D. Peyerimhoff
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 1983
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)