화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.120, No.49, 9878-9885, 2016
Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts
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 pi-conjugated molecules, our newly implemented INDO/SCl/COSMO model yields more accurate absorption energies and comparably accurate solvatochromic shifts to those computed using TD-omega B97XD and CIS with COSMO solvation at a substantially lower computational cost.