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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/096/03-04/0135-0143

    • Keywords

       

      Convergence acceleration; MC-SCF theory; through damping; direct inversion in the iterative subspace; orthogonal gradient method; orthonormality constrained variation method

    • Abstract

       

      The efficacy of a method based on the direct inversion in the iterative subspace (DIIS) in accelerating the approach to self consistency in the calculation of theMCSCF wavefunction using a novel algorithm developed earlier, is compared with that of a simple damping technique. Although the ‘damping’ turns out to be ineffective in the ‘quadratic region’, it accelerates remarkably in the rate of descent on the energy hypersurface in the early stages of the iterative process which leads to an impressive overall increase in the rate of approach to self consistency. TheDIIS based procedure turns out to be ineffective when coupled to the present method and is plagued by ill conditioning problems. Calculations are done to compute the equilibrium geometrical parameter, charge density on different atoms, and dipole moment of HNO molecule in the lowest1,3nπ* states at theINDO/2-MCSCF level.

    • Author Affiliations

       

      Kalyan Das Kumar1 Debashis Mukherjee1 Sankar Prasad Bhattacharyya1

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700032, India
    • Dates

       
  • Journal of Chemical Sciences | News

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