The inclusion of high-order replacements in configuration interaction calculations. Application to H3O+ inversion barrier
✍ Scribed by W.I. Ferguson; N.C. Handy
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 615 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
IS shown that some tnple-and quadruple-replacement configurations may be added to t3e usual list of singk-and double replacement configurations m the Roos duect configuration interacnon method for closed-shell systems.Cakuhtions on Hq can mve correct dissociation to two He atoms The effect of these replacements on the inversion bamer of EisOC is also reported 1. l~troductio~ In this paper, we report the extension of the direct integral-driven corfiguration interaction (Cl) method, or@naliy due to Roos [l] , to include a special set of triple-and quadruple-replacement configurations as well as sin&?and double-replacement configurations of a single root function in the configuration list. The configuration interaction from molecular integrals (CXMI) method was initially proposed for closed-shell systems by Roes, the root function comprising a single determinant. It was later extended to further systems [2] and in particular to openshell systems [3] _