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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.