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iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces.

Yibo Lei1, Bingbing Suo2, Wenjian Liu3

  • 1Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi'an 710127, Shaanxi, P. R. China.

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A new imposed Complete Active Space Self-Consistent Field (iCASSCF) method localizes molecular orbitals. This approach uses pre-localized molecular orbitals (pre-LMOs) to define and optimize active spaces, improving convergence for complex molecules.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Localizing molecular orbitals is crucial for understanding electronic structure.
  • Existing methods for defining complete active spaces can be complex and computationally intensive.
  • Automated and efficient localization of molecular orbitals is needed for accurate electronic structure calculations.

Purpose of the Study:

  • To introduce a novel method, imposed Complete Active Space Self-Consistent Field (iCASSCF), for localizing molecular orbitals.
  • To develop an automated approach for defining and optimizing complete active spaces using pre-localized molecular orbitals (pre-LMOs).
  • To enhance the efficiency and convergence of electronic structure calculations, particularly for large active spaces.

Main Methods:

  • Transformation of pre-chosen atomic/fragmental orbitals into pre-localized molecular orbitals (pre-LMOs).
  • Utilizing pre-LMOs as probes to select maximally matching localized occupied/virtual Hartree-Fock or ROHF molecular orbitals.
  • Employing a noniterative "top-down least-change" algorithm for localizing ROHF orbitals within the SCF cycle.
  • Monitoring orbital overlap between adjacent iterations to achieve converged localized CASSCF orbitals.

Main Results:

  • The iCASSCF method successfully localizes molecular orbitals, creating well-defined complete active spaces.
  • The approach demonstrates wide applicability in organic and transition metal chemistry by readily identifying valence/core orbitals.
  • iCASSCF ensures consistent guess orbitals across different geometries and facilitates SCF convergence, especially for large active spaces.
  • The efficacy of iCASSCF was showcased using both organic molecules and transition-metal complexes.

Conclusions:

  • iCASSCF provides an automated and efficient method for localizing molecular orbitals and defining complete active spaces.
  • The method offers significant advantages in computational efficiency and convergence for complex chemical systems.
  • iCASSCF is a valuable tool for electronic structure calculations in organic and inorganic chemistry, particularly for studying excited states and reaction mechanisms.