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Communication: An inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited states
1. R. J. Cave, in Modern Electronic Structure Theory and Applications in Organic Chemistry, edited by E. R. Davidson (World Scientific, Singapore, 1997), pp. 197–256.
10.Corroborated by B. Veldkamp, private communication (2012).
11. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill et al., Phys. Chem. Chem. Phys. 8, 3172 (2006).
13.Because the non-CT state decays radiationlessly, Verhoeven and co-workers predicted12 a crossing between the CT and non-CT states as a function of the torsional motion along the double bond of the ethylenic-CN group. VOO-CIS confirms such a crossing, and this will be presented in a subsequent paper.
14. N. J. Turro, V. Ramamurthy, and J. C. Scaiano, Principles of Molecular Photochemistry (University Science Books, 2008).
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Configuration interaction singles (CIS) describe excited electronic states only qualitatively and improvements are imperative as a means of recovering chemical accuracy. In particular, variational improvements would be ideal to account for state crossings and electronic relaxation. To accomplish such an objective, in this communication we present a new suite of algorithms, abbreviated VOO-CIS for variationally orbital optimized CIS. We show below that VOO-CIS yields a uniform improvement to CIS, rebalancing the energies of CT states versus non-CT states within the same framework. Furthermore, VOO-CIS finds energetic corrections for CT states that are even larger than those predicted by CIS(D). The computational cost of VOO-CIS depends strongly on the number of excited states requested (n), but otherwise should be proportional to the cost of CIS itself.
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