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Projected CAP-EOM-CCSD method for electronic resonances.

James R Gayvert1, Ksenia B Bravaya1

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Summary
This summary is machine-generated.

A new subspace projection method speeds up calculations for metastable electronic states using complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC). This approach reduces computational cost for larger molecules and provides resonance parameters for interstellar molecules.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Computational physics

Background:

  • The complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method is vital for studying metastable electronic states.
  • Conventional CAP-EOM-CC requires numerous eigenvalue calculations, limiting its application to larger systems.

Purpose of the Study:

  • To develop and implement a more efficient CAP-EOM-CC method using subspace projection.
  • To reduce the computational cost associated with determining resonance positions and widths.

Main Methods:

  • A novel subspace projection scheme was implemented within the CAP-EOM-CCSD framework.
  • The performance of the projected CAP-EOM-CC was compared to the conventional method for various molecules.
  • Sensitivity to different parameters was analyzed.

Main Results:

  • The subspace projection scheme significantly reduces the computational cost, requiring only a single electronic structure calculation.
  • The projected method shows comparable accuracy to the conventional approach for small and medium-sized molecules.
  • Resonance parameters were calculated for benchmarking molecules and for 1- and 2-cyanonaphthalene.

Conclusions:

  • The projected CAP-EOM-CC method offers a computationally efficient alternative for studying metastable states.
  • This advancement enables the investigation of larger molecular systems and provides insights into astrophysically relevant molecules like cyanonnaphtalenes.