| Title |
Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts
|
|---|---|
| Published in |
Journal of Physical Chemistry A, December 2016
|
| DOI | 10.1021/acs.jpca.6b10487 |
| Pubmed ID | |
| Authors | |
| 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. |
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