Towards more Precise and Flexible Basis Function in SCF Calculations: Generalizing Complete Orthonormal Sets of Exponential Type Orbitals

Ertürk M., Demirdak G.

Türk Fizik Derneği 35. Uluslararası Fizik Kongresi, Muğla, Turkey, 4 - 08 September 2019, pp.1

  • Publication Type: Conference Paper / Summary Text
  • City: Muğla
  • Country: Turkey
  • Page Numbers: pp.1
  • Çanakkale Onsekiz Mart University Affiliated: Yes

Abstract

In this work, we have modified the complete orthonormal basis sets of Self-frictional exponential type functions (SFETF), using rμ instead of r in the radial part of SFETF, to use them more efficiently for Hartree-Fock-Roothaan (HFR) calculations. SCF calculations have been carried out for total energies of ground states of neutral atoms and singly charged ions (Z<21) using new generalized SFETF. Additionally, calculations for the first 20 cationic members of isoelectronic series of some atoms have been also performed to observe the behaviour of new parameter . The results of this study are in a good agreement with literature. Thus, the comparison has been carried out using different basis sets SCF calculations.

This work was financially supported by the Research fund of the Canakkale Onsekiz Mart University, Project ID: FBA-2019-2888.