Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 7, Pages 3000-3009Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00174
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Funding
- U.S. National Science Foundation [CHE-1265277, CHE-1265278]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1265278] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1265277] Funding Source: National Science Foundation
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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.
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