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Finite-difference Calculations

Automatic finite-difference schemes are available for the computation of forces (based on energies), harmonic force fields (based either on energies or analytic gradients), and cubic and semidiagonal quartic force fields (based on analytic gradients or Hessians).

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Page last modified on January 15, 2009, at 07:24 PM
CFOUR is partially supported by the U.S. National Science Foundation.