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Time-Dependent Multiconfigurational Short-Range Density Functional Theory with Generalized Valence Bond Wave

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|September 29, 2025
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Summary
This summary is machine-generated.

We introduce time-dependent generalized valence bond range-separated density functional theory (TD-GVB-srDFT) for accurate calculations of molecular properties. This method enhances excitation energies and spin-spin coupling constants, offering a robust alternative to existing computational models.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of molecular properties is crucial in chemistry.
  • Existing methods like GVB-PP have limitations in capturing dynamic correlation.
  • Range-separated density functional theory offers a way to include dynamic correlation.

Purpose of the Study:

  • To present a theory and implementation of TD-GVB-srDFT.
  • To benchmark TD-GVB-srDFT for excitation energies and spin-spin coupling constants.
  • To compare TD-GVB-srDFT with other theoretical methods.

Main Methods:

  • Time-dependent multiconfigurational range-separated density functional theory (TD-GVB-srDFT).
  • Generalized valence bond perfect-pairing (GVB-PP) wave functions.
  • Direct Hessian techniques for wave function optimization and linear response.
  • Range-separation of the Coulomb potential.
  • Generalized Tamm-Dancoff approximation (gTDA) for triplet excitations.

Main Results:

  • TD-GVB-srDFT significantly improves excitation energies compared to GVB-PP.
  • Accuracy for excitation energies is comparable to CAS-srDFT (mean absolute deviation of 0.2 eV).
  • GVB-srDFT accurately computes spin-spin coupling constants for organic molecules.
  • Both GVB-srDFT and CAS-srDFT accurately reproduce fluorine-metal couplings in transition metal complexes with gTDA.

Conclusions:

  • TD-GVB-srDFT provides a computationally efficient and accurate method for electronic structure calculations.
  • The method offers a significant improvement over the underlying GVB-PP model.
  • TD-GVB-srDFT is a promising tool for studying molecular properties, especially in cases with significant dynamic correlation.