skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks

Authors:
 [1];  [1]; ORCiD logo [1]
  1. Department of Chemical & Environmental Engineering, Materials Science & Engineering Program and Department of Physics & Astronomy, University of California-Riverside, Riverside California 92521
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1479533
Grant/Contract Number:  
SC0016269
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Name: Journal of Computational Chemistry Journal Volume: 39 Journal Issue: 28; Journal ID: ISSN 0192-8651
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Xu, Lihua, Kumar, Anshuman, and Wong, Bryan M. Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks. United States: N. p., 2018. Web. doi:10.1002/jcc.25519.
Xu, Lihua, Kumar, Anshuman, & Wong, Bryan M. Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks. United States. doi:10.1002/jcc.25519.
Xu, Lihua, Kumar, Anshuman, and Wong, Bryan M. Wed . "Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks". United States. doi:10.1002/jcc.25519.
@article{osti_1479533,
title = {Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks},
author = {Xu, Lihua and Kumar, Anshuman and Wong, Bryan M.},
abstractNote = {},
doi = {10.1002/jcc.25519},
journal = {Journal of Computational Chemistry},
number = 28,
volume = 39,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/jcc.25519

Save / Share:

Works referenced in this record:

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
journal, July 2011

  • Kuritz, Natalia; Stein, Tamar; Baer, Roi
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct2002804

Challenging Compounds for Calculating Hyperpolarizabilities: p -Quinodimethane Derivatives
journal, May 2013

  • de Wergifosse, Marc; Wautelet, Frédéric; Champagne, Benoît
  • The Journal of Physical Chemistry A, Vol. 117, Issue 22
  • DOI: 10.1021/jp403163z

Materials for Optical Data Storage
journal, November 1989

  • Emmelius, Michael; Pawlowski, Georg; Vollmann, Hansj�rg W.
  • Angewandte Chemie International Edition in English, Vol. 28, Issue 11
  • DOI: 10.1002/anie.198914453

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
journal, March 2012


Modeling the Photoelectron Spectra of MoNbO 2 Accounting for Spin Contamination in Density Functional Theory
journal, August 2015

  • Thompson, Lee M.; Hratchian, Hrant P.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 32
  • DOI: 10.1021/acs.jpca.5b04625

A long-range-corrected time-dependent density functional theory
journal, May 2004

  • Tawada, Yoshihiro; Tsuneda, Takao; Yanagisawa, Susumu
  • The Journal of Chemical Physics, Vol. 120, Issue 18
  • DOI: 10.1063/1.1688752

Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory
journal, January 2009

  • Wong, Bryan M.; Piacenza, Manuel; Sala, Fabio Della
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 22
  • DOI: 10.1039/b901743g

Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks
journal, July 2016

  • Oviedo, M. Belén; Ilawe, Niranjan V.; Wong, Bryan M.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00360

Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study
journal, December 2008

  • Wong, Bryan M.; Cordaro, Joseph G.
  • The Journal of Chemical Physics, Vol. 129, Issue 21
  • DOI: 10.1063/1.3025924

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

A simple and efficient CCSD(T)-F12 approximation
journal, December 2007

  • Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 127, Issue 22
  • DOI: 10.1063/1.2817618

Nonlinear magic: multiphoton microscopy in the biosciences
journal, November 2003

  • Zipfel, Warren R.; Williams, Rebecca M.; Webb, Watt W.
  • Nature Biotechnology, Vol. 21, Issue 11, p. 1369-1377
  • DOI: 10.1038/nbt899

Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores
journal, August 2014

  • Garrett, Kerry; Sosa Vazquez, XochitlA; Egri, Shawn B.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct500528z

On the relationship between bond-length alternation and many-electron self-interaction error
journal, September 2012

  • Körzdörfer, Thomas; Parrish, Robert M.; Sears, John S.
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4752431

Assessment of range-separated exchange functionals and nonempirical functional tuning for calculating the static second hyperpolarizabilities of streptocyanines
journal, January 2017

  • Wang, Chao; Yuan, Yizhong; Tian, Xiaohui
  • Journal of Computational Chemistry, Vol. 38, Issue 9
  • DOI: 10.1002/jcc.24716

How single conjugated polymer molecules respond to electric fields
journal, January 2006

  • Schindler, Florian; Lupton, John M.; Müller, Josef
  • Nature Materials, Vol. 5, Issue 2
  • DOI: 10.1038/nmat1549

Explicitly correlated RMP2 for high-spin open-shell reference states
journal, April 2008

  • Knizia, Gerald; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 128, Issue 15
  • DOI: 10.1063/1.2889388

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
journal, March 2009

  • Stein, Tamar; Kronik, Leeor; Baer, Roi
  • Journal of the American Chemical Society, Vol. 131, Issue 8
  • DOI: 10.1021/ja8087482

Polyradical Character and Spin Frustration in Fullerene Molecules: An Ab Initio Non-Collinear Hartree–Fock Study
journal, October 2014

  • Jiménez-Hoyos, Carlos A.; Rodríguez-Guzmán, R.; Scuseria, Gustavo E.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 42
  • DOI: 10.1021/jp508383z

Two-photon absorption properties of fluorescent proteins
journal, April 2011

  • Drobizhev, Mikhail; Makarov, Nikolay S.; Tillo, Shane E.
  • Nature Methods, Vol. 8, Issue 5
  • DOI: 10.1038/nmeth.1596

65 nm feature sizes using visible wavelength 3-D multiphoton lithography
journal, January 2007

  • Haske, Wojciech; Chen, Vincent W.; Hales, Joel M.
  • Optics Express, Vol. 15, Issue 6
  • DOI: 10.1364/OE.15.003426

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson–Crick Pairs
journal, April 2015

  • Raeber, Alexandra E.; Wong, Bryan M.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
  • DOI: 10.1021/acs.jctc.5b00105

Ultralarge and Thermally Stable Electro-Optic Activities from Supramolecular Self-Assembled Molecular Glasses
journal, January 2007

  • Kim, Tae-Dong; Kang, Jae-Wook; Luo, Jingdong
  • Journal of the American Chemical Society, Vol. 129, Issue 3
  • DOI: 10.1021/ja067970s

Cationic cyanine dyes: impact of symmetry-breaking on optical absorption and third-order polarizabilities
journal, January 2013

  • Yesudas, Kada
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 44
  • DOI: 10.1039/c3cp51718g

Optimizing two-photon absorption for volumetric optical data storage
journal, January 2007

  • Makarov, N. S.; Rebane, A.; Drobizhev, M.
  • Journal of the Optical Society of America B, Vol. 24, Issue 8
  • DOI: 10.1364/JOSAB.24.001874

Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
journal, January 2007

  • Tew, David P.; Klopper, Wim; Neiss, Christian
  • Phys. Chem. Chem. Phys., Vol. 9, Issue 16
  • DOI: 10.1039/B617230J

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
journal, November 2010

  • Wong, Bryan M.; Hsieh, Timothy H.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 12
  • DOI: 10.1021/ct100529s

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

  • Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 130, Issue 5
  • DOI: 10.1063/1.3054300

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases
journal, July 2012

  • Foster, Michael E.; Wong, Bryan M.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 8
  • DOI: 10.1021/ct300420f

Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field
journal, June 2015

  • Masunov, Artëm E.; Anderson, Dane; Freidzon, Alexandra Ya.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 26
  • DOI: 10.1021/acs.jpca.5b03877

Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011

  • Lu, Tian; Chen, Feiwu
  • Journal of Computational Chemistry, Vol. 33, Issue 5
  • DOI: 10.1002/jcc.22885

Long-range–short-range separation of the electron-electron interaction in density-functional theory
journal, December 2004


Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers
journal, March 2008

  • Kirtman, Bernard; Bonness, Sean; Ramirez-Solis, Alejandro
  • The Journal of Chemical Physics, Vol. 128, Issue 11
  • DOI: 10.1063/1.2885051

Challenges for Density Functional Theory
journal, December 2011

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200107z

On the performance of density functional theory for symmetry-breaking problems
journal, March 1999


Light Waves at the Boundary of Nonlinear Media
journal, October 1962


Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores
journal, May 2015

  • Gieseking, Rebecca L.; Risko, Chad; Brédas, Jean-Luc
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 12
  • DOI: 10.1021/acs.jpclett.5b00812

Interactions between Light Waves in a Nonlinear Dielectric
journal, September 1962


Time-Dependent Density-Functional Description of the 1 L a State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?
journal, April 2011

  • Richard, Ryan M.; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct100607w

Three-Dimensional Optical Storage Memory
journal, August 1989


Generation of Optical Harmonics
journal, August 1961


Optical Nonlinearities In Chemistry: Introduction
journal, January 1994


Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
journal, December 2009

  • Stein, Tamar; Kronik, Leeor; Baer, Roi
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3269029

Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
journal, March 2017

  • Anderson, Lindsey N.; Oviedo, M. Belén; Wong, Bryan M.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 4
  • DOI: 10.1021/acs.jctc.6b01249

Impact of Bulk Aggregation on the Electronic Structure of Streptocyanines: Implications for the Solid-State Nonlinear Optical Properties and All-Optical Switching Applications
journal, October 2014

  • Gieseking, Rebecca L.; Mukhopadhyay, Sukrit; Shiring, Stephen B.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 41
  • DOI: 10.1021/jp507920j

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies
journal, April 2014

  • Martin, Jan M. L.; Kesharwani, Manoj K.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 5
  • DOI: 10.1021/ct500174q

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

  • Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct2009363

Hartree–Fock stability and symmetry breaking: oxygen doubly negative ion
journal, July 1985

  • Paldus, Josef; Čížek, Jiří
  • Canadian Journal of Chemistry, Vol. 63, Issue 7
  • DOI: 10.1139/v85-301

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes
journal, January 2007

  • Sancho-García, J. C.; Pérez-Jiménez, A. J.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 44
  • DOI: 10.1039/b710330a

Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion
journal, December 2017

  • Anderson, Lindsey N.; Aquino, Fredy W.; Raeber, Alexandra E.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 1
  • DOI: 10.1021/acs.jctc.7b01078

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
journal, July 2008

  • Rohrdanz, Mary A.; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 129, Issue 3
  • DOI: 10.1063/1.2954017

Two-photon polymerization initiators for three-dimensional optical data storage and microfabrication
journal, March 1999

  • Cumpston, Brian H.; Ananthavel, Sundaravel P.; Barlow, Stephen
  • Nature, Vol. 398, Issue 6722, p. 51-54
  • DOI: 10.1038/17989