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We developed new Slater-type orbital basis sets for calculating ionization potentials and electron affinities. Our results show good agreement with other computational methods, especially for molecules with positive lowest unoccupied molecular orbitals.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate calculation of ionization potentials (IPs) and electron affinities (EA) is crucial for understanding molecular properties.
  • Basis set limitations in quantum chemical calculations can introduce significant errors.
  • Slater-type orbital (STO) basis sets offer potential advantages in describing molecular electronic structure.

Purpose of the Study:

  • To calculate complete basis set (CBS) limit-extrapolated IPs and EAs using novel STO basis sets.
  • To assess the accuracy of these new basis sets against established computational methods and databases.
  • To investigate the performance of STO basis sets for molecules with positive lowest unoccupied molecular orbitals (LUMOs).

Main Methods:

  • Development of new triple-zeta (TZ) and quadruple-zeta (QZ) quality STO basis sets with adequate polarization and diffuse functions.
  • Extrapolation to the complete basis set (CBS) limit for IPs and EAs.
  • Comparison of calculated IPs and EAs with results from FHI-AIMS, TURBOMOLE, VASP, WEST, and nanoGW codes.

Main Results:

  • CBS limit-extrapolated IPs showed mean absolute deviations (MAD) of 70–85 meV compared to other codes, with good agreement.
  • EA calculations yielded a MAD of 160 meV with the WEST code, showing excellent agreement for systems with positive LUMOs.
  • STO-type basis sets generally underestimated EAs for small molecules with strongly bound LUMOs when compared to other codes.
  • Significantly improved agreement (62 meV for IPs, 93 meV for EAs) was found with CBS limit-extrapolated results from FHI-AIMS for a larger set of organic molecules.

Conclusions:

  • The developed STO basis sets, when extrapolated to the CBS limit, provide accurate IPs and EAs.
  • Extrapolation is a reliable method for obtaining accurate electronic properties at the CBS limit.
  • The new STO basis sets are particularly effective for systems with positive LUMOs, offering a valuable tool for computational chemistry research.