Implementation of INDO/SCI with COSMO implicit solvation and benchmarking for solvatochromic shifts

Rebecca L. Gieseking, Mark A Ratner, George C Schatz

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Abstract

Accurate and rapid quantum mechanical prediction of solvatochromic shifts, particularly in systems where charge transfer plays a significant role, is important for many aspects of molecular and material design. Although the semiempirical INDO/SCI approach is computationally efficient and performs well for charge-transfer States, the availability of implicit solvent approaches has been limited. Here, we implement the COSMO solvent model with a perturbative state-specific correction to the excited-state energies with the INDO/SCI method. We show that for a series of prototypical π-conjugated molecules, our newly implemented INDO/SCI/COSMO model yields more accurate absorption energies and comparably accurate solvatochromic shifts to those computed using TD-ωB97XD and CIS with COSMO solvation at a substantially lower computational cost.

Original languageEnglish
Pages (from-to)9878-9885
Number of pages8
JournalJournal of Physical Chemistry A
Volume120
Issue number49
DOIs
Publication statusPublished - Jan 1 2016

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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