TY - JOUR
T1 - Implementation of INDO/SCI with COSMO implicit solvation and benchmarking for solvatochromic shifts
AU - Gieseking, Rebecca L.
AU - Ratner, Mark A.
AU - Schatz, George C.
N1 - Funding Information:
The authors thank Jeffrey Reimers for providing his INDO/CI code. This research was supported by DOE Grant DE-FG02-10ER16153.
Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/12/15
Y1 - 2016/12/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85019058825&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85019058825&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.6b10487
DO - 10.1021/acs.jpca.6b10487
M3 - Article
C2 - 27973808
AN - SCOPUS:85019058825
SN - 1089-5639
VL - 120
SP - 9878
EP - 9885
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 49
ER -