Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 9, Pages 4410-4420Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00618
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
- Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) program [DE-SC0008666, KC-030106062653]
- Office of Biological and Environmental Research
- United States Department of Energy under DOE [DE-AC05-76RL1830]
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We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT-TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock Hamiltonians in general.
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