On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations

Sahin E., Ozdogan T., Orbay M.

Journal of Mathematical Chemistry, vol.55, no.9, pp.1849-1856, 2017 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 55 Issue: 9
  • Publication Date: 2017
  • Doi Number: 10.1007/s10910-017-0764-6
  • Journal Name: Journal of Mathematical Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1849-1856
  • Keywords: Exponential type orbital, Hyperbolic cosine function, Roothaan-Hartree-Fock calculation
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

Unconventional basis functions, constructed from exponential type orbitals (ETOs) with hyperbolic cosine functions, are applied to Roothaan-Hartree-Fock calculations of atoms within the minimal basis sets framework. The most popular ETOs, Slater type orbitals, B functions and functions with α∗= 2 , and two types of hyperbolic cosine functions, cosh (βr) and cosh (βr+ γ) , are used in this work. The performance of the present basis functions is investigated and compared to the conventional double-zeta Slater-type basis set and numerical Hartree-Fock results. The improvement in the atomic energies clearly demonstrates how the accuracy increases when we move from ETO to ETO with hyperbolic cosine basis functions. The resulting improved minimal basis sets can also be useful in molecular calculations.