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Lukas Paetow1, Johannes Neugebauer1

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation (CMTC), Universität Münster, Corrensstraße 40, 48149 Münster, Germany. j.neugebauer@uni-muenster.de.

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We benchmarked excited-state dipole moments using Δ-Self-Consistent Field (ΔSCF) methods. While not always outperforming TDDFT, ΔSCF offers improved accuracy for doubly excited states and specific charge-transfer scenarios.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Spectroscopy

Background:

  • Molecular electric dipole moments indicate charge distribution and influence molecular response to external electric fields.
  • Differences in dipole moments between electronic states allow tuning of photophysics and photochemistry via external electric fields.
  • Excited-state properties are crucial for understanding molecular behavior under irradiation.

Purpose of the Study:

  • To benchmark the accuracy of excited-state dipole moments calculated using Δ-Self-Consistent Field (ΔSCF) methods.
  • To compare ΔSCF results with Time-Dependent Density Functional Theory (TDDFT) and wavefunction-based methods.
  • To assess the applicability of ΔSCF for challenging excited states like doubly excited and charge-transfer states.

Main Methods:

  • Utilized Δ-Self-Consistent Field (ΔSCF) calculations to determine excited-state dipole moments.
  • Compared ΔSCF results against established TDDFT and wavefunction-based computational methods.
  • Validated findings against existing literature data for excited-state properties.

Main Results:

  • ΔSCF methods provide excited-state dipole moments with accuracy comparable to TDDFT on average.
  • ΔSCF shows increased accuracy for certain pathological cases, particularly doubly excited states inaccessible to conventional TDDFT.
  • Charge-transfer states calculated with ΔSCF can be more severely affected by DFT overdelocalization error than TDDFT, though beneficial error cancellation occurs in push-pull systems.

Conclusions:

  • ΔSCF methods offer a valuable approach for calculating excited-state dipole moments, especially for states challenging for TDDFT.
  • The accuracy of ΔSCF is case-dependent, with notable success for doubly excited states.
  • Careful consideration of DFT overdelocalization errors is necessary when applying ΔSCF to charge-transfer states.