• G P Das

      Articles written in Journal of Chemical Sciences

    • Approximate multiconfiguration variational calculations using partially localized orbitals

      G P Das

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      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.

    • An approximate theory of large molecules and molecular complexes

      G P Das K Basu-Ghose

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      We present here an approximateab initio formalism where a large molecule is treated in terms of its small subunits in such a way that both the integral generation and energy minimization problems are simplified. In this approach one can concentrate on one part of a molecular system and thus tailor the theoretical analysis to observations relating to this part of the system only.

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