title: Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts.
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.
authors.affiliation: Department of Chemistry, Northwestern University 2145 Sheridan Road, Evanston, Illinois 60208, United States.
authors.forename: Rebecca L
authors.identifier: http://orcid.org/0000-0002-7343-1253
authors.initials: RL
authors.lastname: Gieseking
authors.affiliation: Department of Chemistry, Northwestern University 2145 Sheridan Road, Evanston, Illinois 60208, United States.
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
authors.affiliation: Department of Chemistry, Northwestern University 2145 Sheridan Road, Evanston, Illinois 60208, United States.
authors.forename: George C
authors.identifier: http://orcid.org/0000-0001-5837-4740
authors.initials: GC
authors.lastname: Schatz