• Ab-initio nonrelativistic and relativistic Hartree-Fock calculations for both closed- and open-shell molecules using GTO basis

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/041/04/0363-0370

    • Keywords

       

      Hartree-Fock; Dirac-Hartree-Fock; ab-initio; program development

    • Abstract

       

      Computer programs forab-initio Hartree-Fock and Dirac-Hartree-Fock calculations on closed- and open-shell atoms and molecules have been indigenously developed. Sample results of high quality are given for Li, Be, LiH and Be2. As a byproduct of these calculations the importance of considering relativistic effects in the investigation of the elusive bound-state structure of Be2 is clearly indicated.

    • Author Affiliations

       

      Sambhu N Datta1

      1. Department of Chemistry, Indian Institute of Technology, Powai, Bombay - 400 076, India
    • Dates

       
  • Pramana – Journal of Physics | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.