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

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    • 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

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      Posted on July 25, 2019

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