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 language | English (US) |
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Pages (from-to) | 9878-9885 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry A |
Volume | 120 |
Issue number | 49 |
DOIs | |
State | Published - Dec 15 2016 |
Funding
The authors thank Jeffrey Reimers for providing his INDO/CI code. This research was supported by DOE Grant DE-FG02-10ER16153.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry