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Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis.

Abdulrahman Aldossary1, Martin Head-Gordon1

  • 1Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.

The Journal of Chemical Physics
|September 8, 2022
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Summary

We developed an efficient method to construct antibonding orbitals (AB2) for improved valence bond calculations. AB2 orbitals offer a robust alternative, serving as excellent initial guesses for various chemical applications.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Molecular orbitals describe electron distribution in molecules, with bonding orbitals showing constructive interference and antibonding orbitals showing destructive interference.
  • Antibonding orbitals are crucial frontier orbitals influencing chemical reactivity and orbital interactions.
  • Accurate construction of antibonding orbitals is vital for theoretical chemistry methods like valence bond calculations.

Purpose of the Study:

  • To present an efficient and robust method for constructing antibonding orbitals.
  • To compare the proposed method with existing techniques across varying basis set sizes.
  • To explore the utility of the new antibonding orbitals in chemical applications, including valence bond calculations and population analysis.

Main Methods:

  • Developed a novel method (AB2) to construct antibonding orbitals by maximizing opposite spin pair correlation amplitude in second-order perturbation theory.
  • Compared the AB2 method with other techniques using progressively larger basis sets.
  • Applied the constructed orbitals to population analysis of halogenated methane derivatives, H-Be-Cl, and SF6.

Main Results:

  • The AB2 antibonding orbitals demonstrate robustness and a useful basis set limit, making them superior initial guesses for valence bond calculations compared to Sano orbitals.
  • AB2 orbitals are effective for constructing active spaces and serve as good initial guesses for valence excited states.
  • A novel set of molecule-adapted minimal basis functions, independent of free atom orbitals, was generated by combining localized and relocalized occupied orbitals with AB2 antibonding orbitals.

Conclusions:

  • The AB2 method provides a reliable and efficient approach for generating antibonding orbitals.
  • AB2 antibonding orbitals offer significant advantages as initial guesses for valence bond calculations and related applications.
  • The developed method yields molecule-adapted basis functions with potential for advancing theoretical chemical analyses.