• The scaled one-electron Hamiltonian model for open-shelllcao-mo-scf calculations: further corrections to thesoeh energy

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      https://www.ias.ac.in/article/fulltext/jcsc/096/05/0373-0382

    • Keywords

       

      Open-shellscf calculations; average Hamiltonian model; scaled one-electron Hamiltonian model; variation-perturbation calculation; second order energy correction

    • Abstract

       

      The wavefunction generated by the scaled one-electron Hamiltonian (soeh) model has been modified further by including all single excitations from the space of thesoeh function. A perturbation-variation ansatz has been invoked for obtaining the corresponding energy correction (ΔE2). [E(soeh)+ΔE2] is shown to reproduceE(Roothaan) very closely. It has been demonstrated that by making ΔE2 stationary with respect to change in μ results. The correctedsoeh [E(soeh)+ΔE2] is shown to be quite useful for the calculation of geometrical parameters of open-shell systems even though it lacks the ‘upper-boundedness’ exhibited byE(soeh).

    • Author Affiliations

       

      Kalyan Kumar Das1 Sankar Prasad1 Bhattacharyya1

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700 032, India
    • Dates

       
  • Journal of Chemical Sciences | News

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