Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5061746
Keywords
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-17ER16362]
- 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 [KC-030106062653]
- University of Minnesota
- Office of Biological and Environmental Research
- United States Department of Energy under DOE [DE-AC05-76RL1830]
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We describe a new approach to extract information about an excited state wave function using a reduced orbital space molecular orbital decomposition approach for time-dependent density obtained from real-time dynamics. We also show how this information about the excited state wave function can be used to accelerate the convergence of real-time spectra and model excited state electron dynamics. We have combined this approach with our recent implementation of the real-time intermediate neglect of differential overlap for spectroscopy (INDO/S) to study the solvatochromic shift of Nile Red in acetone, ethanol, toluene and n-hexane solvents, and, for the first time, the excited state absorption spectra of coronene, 5,10,15,20-tetra(4-pyridyl)porphyrin (TPyP), zinc phthalocyanine, and nickel TPyP using a semiempirical Hamiltonian.
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