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Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and

Felix Plasser1, Stefanie A Mewes2,3, Andreas Dreuw2

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Accurate electronic wave function analysis for tetracene requires careful basis set selection. The study highlights the critical role of atomic natural orbital (ANO) basis sets for describing excited and charged states.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Accurate theoretical descriptions of electronically excited and charged states are crucial in chemistry and materials science.
  • Tetracene, a polycyclic aromatic hydrocarbon, serves as a model system for studying electronic properties.

Purpose of the Study:

  • To perform high-level multireference computations on tetracene's excited and charged states.
  • To analyze the influence of atomic orbital basis sets on computational results.
  • To evaluate a new wave function analysis toolbox in the Molcas program package.

Main Methods:

  • High-level multireference configuration interaction (MRCI) computations.
  • Utilizing an extensive wave function analysis toolbox.
  • Comparison of different polarized double-zeta (pol-ζζ) and atomic natural orbital (ANO) basis sets.

Main Results:

  • Dynamic correlation significantly impacts electronic state descriptions.
  • Atomic orbital basis set choice critically affects energies, densities, and wave functions.
  • The ANO basis set demonstrated superior performance in describing state diffuseness and attachment/detachment densities.

Conclusions:

  • Diffuse basis functions are essential for accurate electronic wave function descriptions.
  • Implicit inclusion of diffuse functions within the ANO basis set contraction scheme is sufficient for tetracene.
  • The findings emphasize the importance of basis set selection in multireference calculations.