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Approaching the full CI limit with MRD CI calculations: The X 1A1 state of water with a double-zeta basis

Phillips, R., Buenker, R.J., Bruna, P.J. and Peyerimhoff, S.D. (1984) Approaching the full CI limit with MRD CI calculations: The X 1A1 state of water with a double-zeta basis. Chemical Physics, 84 (1). pp. 11-19.

Link to Published Version: http://dx.doi.org/10.1016/0301-0104(84)80002-6
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Abstract

Results of MRD CI calculations with varying numbers of reference configurations for the water molecule employing a double-zeta basis set are compared with the corresponding full CI results of Harrison and Handy as well as with those of other methods. For the three geometries considered a highly uniform percentage (99.8±0.1%) of the available correlation energy in this AO basis is obtained by solving secular equations in the 13–15000 range, i.e. only 5% of the full CI space. Extrapolation of the full CI energy through the use of various correction formulae is found to be unreliable for large bond distances, although such an approach is successful at the equilibrium geometry.

Publication Type: Journal Article
Publisher: Elsevier
URI: http://researchrepository.murdoch.edu.au/id/eprint/12283
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