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Title:Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations
Authors:W. Győffry, R. J. Bartlett and J. C. Greer, 2008
Abstract: Singlet and triplet electronic excitation energies have been calculated for Ne, CH2, C2, N2, and H2O using the Monte Carlo configuration interaction (CI) method. We find that excitation energies can be predicted to within a few tens of meV of full CI (FCI) results using expansions consisting of only a few thousand configuration state functions as compared to the O(108) configurations occurring in the corresponding FCI expansions. The method provides a consistently accurate and balanced description of electronic excitations with accuracy for small molecular systems comparable to the equation-of-motion coupled cluster method with full triples.
ICHEC Project:Monte Carlo Configuration Generation for Electronic Structure Computations
Publication:Journal of Chemical Physics 129, 064103 (2008)
URL: http://link.aip.org/link/doi/10.1063/1.2965529
Keywords: atomic structure, carbon, configuration interactions, excited states, molecular electronic states, Monte Carlo methods, neon, nitrogen, organic compounds, water
Status: Published

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