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Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

Marco Caricato1, Gary W Trucks1, Michael J Frisch1

  • 1Gaussian, Inc., 340 Quinnipiac St., Bldg. 40, Wallingford, Connecticut 06492, United States, and Department of Chemistry, Yale University, 225 Prospect St., New Haven, Connecticut 06511, United States.

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|November 25, 2015
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This summary is machine-generated.

This study evaluates density functionals for calculating oscillator strengths in organic molecules, comparing them to the EOM-CCSD method. CAM-B3LYP and LC-ωPBE show the best agreement, aiding accurate computational chemistry.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Accurate calculation of electronic excitation properties is crucial in chemistry.
  • Density functional theory (DFT) methods offer a computationally efficient alternative to high-level wavefunction methods.
  • Previous work established the performance of these DFT functionals for excitation energies.

Purpose of the Study:

  • To compare the performance of various density functionals for calculating oscillator strengths.
  • To assess the accuracy of these functionals against the equation of motion coupled cluster singles and doubles (EOM-CCSD) method.
  • To identify reliable DFT functionals for predicting oscillator strengths in small organic molecules.

Main Methods:

  • A diverse set of density functionals were employed.
  • Calculations were performed for 11 small organic molecules.
  • Results were benchmarked against the equation of motion coupled cluster singles and doubles (EOM-CCSD) method.

Main Results:

  • Significant variations in accuracy were observed among the tested density functionals.
  • CAM-B3LYP demonstrated the best agreement with EOM-CCSD for oscillator strengths.
  • LC-ωPBE, B3P86, and LC-BLYP also showed reasonable performance.

Conclusions:

  • The choice of density functional significantly impacts the accuracy of calculated oscillator strengths.
  • CAM-B3LYP is a recommended functional for accurate oscillator strength calculations in similar systems.
  • DFT methods, with appropriate functional selection, can reliably predict electronic transition properties.