Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

• DOI: 10.1021/acs.jctc.7b00618
• Publication Date: 2017-08-16T23:29:30Z
• Authors: Soumen Ghosh; Amity Andersen; Laura Gagliardi; Christopher J. Cr...; Niranjan Govind
• Keywords: Chromophore; Hamiltonian (control theory); Coronene

We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, principle, the entire spectrum valence electronic excitations. Adopting this model, we study UV/vis spectra medium-sized systems such as P3B2 and f-coronene, addition much larger ubiquitin gas phase betanin chromophore presence two explicit solvents (water methanol). RT-INDO/S provides qualitatively often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though only consider INDO/S Hamiltonian work, our framework for performing electron dynamics large Hartree-Fock Hamiltonians general.