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Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for

Xuelan Wen1, Jan-Niklas Boyn1, John Mark P Martirez2

  • 1Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, United States.

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|July 15, 2024
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This summary is machine-generated.

Embedded correlated wavefunction (ECW) theory provides reliable energetics for catalysis. This study develops best practices for ECW simulations, ensuring accurate active space generation and excited-state inclusion for heterogeneous catalysis research.

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Area of Science:

  • Computational chemistry
  • Theoretical chemistry
  • Materials science

Background:

  • Embedded correlated wavefunction (ECW) theory is crucial for studying reaction mechanisms and energetics in heterogeneous catalysis.
  • Accurate ECW energies depend on consistent active space (AS) construction, system partitioning, basis set choice, and excited-state inclusion.

Purpose of the Study:

  • Develop best-practice guidelines for ground- and excited-state ECW theory simulations.
  • Provide a systematic study using NH3 decomposition on Pd(111) as a model system.

Main Methods:

  • Systematic investigation of factors influencing ECW energy calculations.
  • Utilized NH3 decomposition on Pd(111) as a benchmark reaction.
  • Compared 'merging' and 'creeping' approaches for active space generation.

Main Results:

  • ECW results show minimal sensitivity to cluster size.
  • The aug-cc-pVDZ basis set offers a good balance of accuracy and computational cost.
  • A fixed-clean-surface approximation is effective for embedding potential derivation.
  • The 'merging' AS generation approach is superior for open-d-shell metal surfaces.
  • Including entire bands of excited states is essential for excited-state pathway simulations.

Conclusions:

  • Established best practices for ECW theory simulations in heterogeneous catalysis.
  • The developed guidelines enhance the reliability and accuracy of ECW energy calculations.
  • Findings facilitate more precise theoretical studies of catalytic processes.