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FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems.

Eugenio Vitale1, Giovanni Li Manni1, Ali Alavi1,2

  • 1Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.

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Summary

A new tailored distinguishable cluster method accurately calculates spin gaps in open-shell iron(II) complexes. This approach offers improved accuracy over tailored coupled cluster methods for these challenging systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Modeling

Background:

  • Accurate calculation of spin gaps in open-shell transition metal complexes is crucial for understanding their electronic properties.
  • Existing computational methods often struggle with the complexity of open-shell systems, particularly those involving iron.

Purpose of the Study:

  • To extend the tailored distinguishable cluster method, combined with FCIQMC, to open-shell molecular systems.
  • To calculate and investigate the spin gaps of various Fe(II) complexes, including a porphyrin model.

Main Methods:

  • Utilized a tailored approach based on the distinguishable cluster method and the stochastic Full Configuration Interaction Quantum Monte Carlo (FCIQMC) solver.
  • Employed both distinguishable cluster and CASSCF natural orbitals as references for calculations.
  • Investigated the impact of active space size and F12 explicit correlation correction on spin gap predictions.

Main Results:

  • The tailored distinguishable cluster method with singles and doubles consistently provided more accurate spin gaps compared to tailored coupled cluster with singles and doubles.
  • Demonstrated the applicability of the method to Fe(II) complexes, including a porphyrin model system.

Conclusions:

  • The extended tailored distinguishable cluster method is a robust and accurate approach for calculating spin gaps in open-shell Fe(II) complexes.
  • This method shows promise for future studies of complex molecular systems with open-shell electronic structures.