Implementation of INDO/SCI with COSMO implicit solvation and benchmarking for solvatochromic shifts

Rebecca L. Gieseking, Mark A Ratner, George C Schatz

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 languageEnglish
Pages (from-to)9878-9885
Number of pages8
JournalJournal of Physical Chemistry A
Volume120
Issue number49
DOIs
Publication statusPublished - Jan 1 2016

Fingerprint

Solvation
Benchmarking
solvation
Charge transfer
charge transfer
Commonwealth of Independent States
shift
energy absorption
Excited states
availability
Availability
costs
Molecules
predictions
excitation
Costs
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Implementation of INDO/SCI with COSMO implicit solvation and benchmarking for solvatochromic shifts. / Gieseking, Rebecca L.; Ratner, Mark A; Schatz, George C.

In: Journal of Physical Chemistry A, Vol. 120, No. 49, 01.01.2016, p. 9878-9885.

Research output: Contribution to journalArticle

@article{3c7634c1689040a9a24caf97021128e4,
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.",
author = "Gieseking, {Rebecca L.} and Ratner, {Mark A} and Schatz, {George C}",
year = "2016",
month = "1",
day = "1",
doi = "10.1021/acs.jpca.6b10487",
language = "English",
volume = "120",
pages = "9878--9885",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "49",

}

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

PY - 2016/1/1

Y1 - 2016/1/1

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

VL - 120

SP - 9878

EP - 9885

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 49

ER -