Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives — eg The Evaluation of M(B)P(T)-2 Second Derivatives

This publication has 16 references indexed in Scilit:

• Analytic third derivatives for self-consistent-field wave functions
  The Journal of Chemical Physics, 1984
• Multireference CI gradients and MCSCF second derivatives
  The Journal of Chemical Physics, 1984
• Analytical force constants for MCSCF wave functions
  The Journal of Chemical Physics, 1983
• Ab initio analytical molecular gradients and Hessians
  The Journal of Chemical Physics, 1983
• Analytic force constants for post-Hartree–Fock wave functions: The simplest case
  The Journal of Chemical Physics, 1983
• Analytic second derivatives in restricted Hartree–Fock theory. A method for high-spin open-shell molecular wave functions
  The Journal of Chemical Physics, 1982
• The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
  The Journal of Chemical Physics, 1981
• Gradient techniques for open-shell restricted Hartree–Fock and multiconfiguration self-consistent-field methods
  The Journal of Chemical Physics, 1979
• Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules
  Molecular Physics, 1970
• Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules
  Molecular Physics, 1969