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Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density

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Uncoupled SCF calculations of molecular vibrations offer a computationally efficient alternative to coupled methods for pure DFT, accurately predicting spectra and guiding optimizations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Nuclear Hessians are crucial for molecular properties and optimizations.
  • Calculating Hessians scales steeply with system size due to coupled-perturbed SCF (CP-SCF).

Purpose of the Study:

  • To evaluate the performance of the uncoupled SCF (UC-SCF) approximation for calculating nuclear Hessians.
  • To assess UC-SCF's accuracy for vibrational frequencies and normal modes in pure DFT.

Main Methods:

  • Comparison of UC-SCF and CP-SCF methods.
  • Calculations using various exchange-correlation functionals (including Hartree-Fock) and basis sets.
  • Application to organic and organometallic molecules.

Main Results:

  • UC-SCF performs poorly for Hartree-Fock and hybrid DFT but remarkably well for pure DFT.
  • UC-SCF accurately predicts vibrational frequencies and normal modes, even for transition states.
  • UC-SCF shows good agreement with coupled calculations for pure DFT functionals.

Conclusions:

  • UC-SCF is a viable and efficient approximation for calculating vibrational properties in pure DFT.
  • UC-SCF can be used for thermodynamic property calculations and challenging geometry optimizations.