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- W1558867632 endingPage "3009" @default.
- W1558867632 startingPage "3000" @default.
- W1558867632 abstract "We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al. [J. Chem. Theor. Comput. 2013, 9, 4462]. We introduce a DMRG wave function maximum overlap following technique to facilitate state-specific DMRG excited-state optimization. Using DMRG configuration interaction (DMRG-CI) gradients, we relax the low-lying singlet states of a series of trans-polyenes up to C20H22. Using the relaxed excited-state geometries, as well as correlation functions, we elucidate the exciton, soliton, and bimagnon (“single-fission”) character of the excited states, and find evidence for a planar conical intersection." @default.
- W1558867632 created "2016-06-24" @default.
- W1558867632 creator A5082397890 @default.
- W1558867632 creator A5091543728 @default.
- W1558867632 date "2015-06-02" @default.
- W1558867632 modified "2023-10-16" @default.
- W1558867632 title "Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes" @default.
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