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Transition Moments for STEOM-CCSD with Core Triples.

Megan Simons1, Devin A Matthews1

  • 1Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, United States.

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Summary
This summary is machine-generated.

Similarity-transformed equation-of-motion coupled-cluster theory (STEOM-CC) provides accurate transition moments for core-excited states. This study extends STEOM-CC to include triple excitations, improving calculations for various electronic transitions.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Theoretical Chemistry

Background:

  • Equation-of-motion coupled-cluster theory (EOM-CC) is a standard method for calculating excited states.
  • Similarity-transformed equation-of-motion coupled-cluster theory (STEOM-CC) offers an alternative approach using a second similarity transformation.
  • Transition moments are crucial for understanding light-matter interactions in processes like absorption and emission.

Purpose of the Study:

  • To derive and compute transition moments for core-excited states using the extended CVS-STEOM-CCSD+cT method.
  • To investigate the inclusion of core triple excitations in transition moment calculations.
  • To compare the performance of CVS-STEOM-CCSD+cT with existing methods like CVS-STEOMEE-CCSD and CVS-EOMEE-CCSD.

Main Methods:

  • Development of transition moment calculations for core-excited states within the CVS-STEOM-CCSD+cT framework.
  • Inclusion of core triple excitations and core-valence separation.
  • Application and comparison of the method to a benchmark set of small molecules.

Main Results:

  • Successfully derived transition moments for core-excited states, including ground-to-core-excited and valence-to-core-excited transitions.
  • Demonstrated the capability of CVS-STEOM-CCSD+cT to accurately compute transition moments with core triple excitations.
  • Showcased improvements in computed transition moments compared to standard CVS-STEOMEE-CCSD and CVS-EOMEE-CCSD.

Conclusions:

  • The CVS-STEOM-CCSD+cT method provides a robust and accurate approach for calculating transition moments of core-excited states.
  • The inclusion of core triple excitations significantly enhances the accuracy of transition moment predictions.
  • This advancement offers improved theoretical tools for studying core-level spectroscopy and related phenomena.