• Approximate multiconfiguration variational calculations using partially localized orbitals

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/096/03-04/0223-0229

    • Keywords

       

      Quantum chemistry; ab-initio theory; multiconfiguration self-consistent field; partially localized orbitals

    • Abstract

       

      A new method is described in which important intra-atomic correlation terms are approximated in a multiconfiguration self-consistent-field (mcscf) framework without generating large Hamiltonian or Fock matrices. Descrition in terms of partially localized orbitals (plo) is preferred over the ordinarily delocalized molecular orbitals (mo). A new approach is also adopted for choosing the virtual excitations as well as for calculating the vectorcoupling coefficients.

    • Author Affiliations

       

      G P Das1

      1. Physical Chemistry Division, National Chemical Laboratory, Pune - 411 008, India
    • Dates

       
  • Journal of Chemical Sciences | News

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