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Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths.

Moritz Bensberg1, Johannes Neugebauer1

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany.

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Projection-based embedding (PbE) calculations can be inconsistent due to orbital localization. An automated orbital alignment method ensures accuracy for reaction barriers and energies in computational chemistry.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Chemical reaction modeling

Background:

  • Projection-based embedding (PbE) relies on localized orbitals for subsystem partitioning.
  • Orbital localization can introduce inconsistencies in reaction path calculations, affecting energy and barrier predictions.

Purpose of the Study:

  • To address inconsistencies in PbE calculations caused by orbital localization.
  • To develop an automated orbital alignment procedure for accurate reaction energy and barrier calculations.
  • To demonstrate the efficiency and accuracy of automated PbE using advanced computational methods.

Main Methods:

  • Developed and implemented an orbital alignment procedure to ensure consistent orbital spaces along reaction paths.
  • Applied a direct orbital selection approach to automate PbE calculations.
  • Utilized domain-based local pair natural orbital coupled cluster with single, double, and perturbative triple excitations [DLPNO-CCSD(T0)] for embedded calculations.

Main Results:

  • The proposed orbital alignment resolves inconsistencies without manual intervention.
  • Automated PbE calculations for double hybrid-in-nonhybrid density functional theory (DFT) and wave-function-in-DFT yield accurate reaction energies and barriers.
  • Embedded calculations show significant acceleration compared to supersystem calculations, with errors below 4 kJ mol-1.

Conclusions:

  • The automated orbital alignment procedure provides a robust and user-friendly solution for accurate PbE calculations.
  • This method enables black-box-like computations with minimal user input.
  • The approach significantly enhances the efficiency and reliability of computational studies for chemical reactions.