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A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments.

Riccardo Alessandro1, Matteo Castagnola2, Henrik Koch2

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Investigating multireference systems in quantum electrodynamics (QED) environments is crucial. This study extends the complete active space self-consistent field (CASSCF) method for accurate electronic structure calculations in polaritonic systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Multireference systems present significant challenges for ab initio methods due to the need for accurate static electron correlation.
  • Investigating molecules in quantum electrodynamics (QED) environments is critical, as these environments can alter multireference effects.

Purpose of the Study:

  • To extend the complete active space self-consistent field (CASSCF) approach to handle polaritonic systems.
  • To analyze field-induced effects on the electronic structure of multiconfigurational processes within QED environments.

Main Methods:

  • Extension of the complete active space self-consistent field (CASSCF) method.
  • Application to polaritonic systems and benchmark multireference problems.

Main Results:

  • The developed CASSCF approach is tested on established multireference problems.
  • Field-induced effects on the electronic structure of multiconfigurational processes were investigated.

Conclusions:

  • The extended CASSCF method provides a valuable tool for studying multireference systems in QED environments.
  • A thorough analysis of the strengths and limitations of the method has been performed.