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Nonvariational configuration interaction calculations by local scaling method

The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 94, Issue: 5, Page: 3805-3807
1991
  • 15
    Citations
  • 0
    Usage
  • 3
    Captures
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Metrics Details

  • Citations
    15
    • Citation Indexes
      15
  • Captures
    3

Article Description

To first order, the Hartree-Fock one-electron density of a given state of an N-electron system is identical to the exact density. For this reason, an accurate wave function must fulfill the necessary condition of yielding a one-electron density similar to the Hartree-Fock density. For a given configuration interaction (CI) wave function with arbitrary parameters, we have used the local scaling method in order to construct a modified CI wave function which associates a one-electron density exactly the same as the Hartree-Fock density. The resultant nonvariational CI wave function is shown to have an energy comparable to that from the variational CI calculation for the ground state of the helium atom. © 1991 American Institute of Physics.

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