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Generalized Coupled Cluster Theory for Ground and Excited State Intersections.

Federico Rossi1, Eirik F Kjønstad1, Sara Angelico1

  • 1Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway.

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A new generalized coupled cluster theory framework accurately describes conical intersections between ground and excited electronic states. This resolves a key limitation in computational chemistry for nonadiabatic dynamics simulations.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Electronic structure theory

Background:

  • Standard coupled cluster (CC) theory struggles with conical intersections of the same symmetry.
  • This limitation hinders accurate nonadiabatic dynamics simulations.
  • Previous work resolved excited-state intersections, but ground-state intersections remained a challenge.

Purpose of the Study:

  • To develop a generalized coupled cluster (CC) framework to accurately describe conical intersections involving the ground electronic state.
  • To overcome the limitations of standard CC theory in modeling these critical molecular phenomena.

Main Methods:

  • Development of a generalized coupled cluster (CC) framework.
  • Incorporation of the geometric phase effect into the CC formalism.
  • Modification of the CC ground state equations to prevent solution bifurcations.

Main Results:

  • The generalized CC framework correctly describes conical intersections involving the ground electronic state.
  • Demonstrated applications showcase the accurate treatment of these intersections.
  • The method avoids bifurcations in ground state equation solutions.

Conclusions:

  • The presented generalized coupled cluster (CC) theory provides a robust solution for modeling ground state conical intersections.
  • This advancement is crucial for accurate nonadiabatic dynamics.
  • The framework's potential extension to other electronic structure methods is proposed.