Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry

This publication has 12 references indexed in Scilit:

• Reaction-path dynamics for polyatomic systems
  The Journal of Physical Chemistry, 1983
• 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
• Current status of transition-state theory
  The Journal of Physical Chemistry, 1983
• Second and third derivatives of variational energy expressions: Application to multiconfigurational self-consistent field wave functions
  The Journal of Chemical Physics, 1983
• Polyatomic canonical variational theory for chemical reaction rates. Separable-mode formalism with application to OH+H2→H2O+H
  The Journal of Chemical Physics, 1982
• Variational transition-state theory
  Accounts of Chemical Research, 1980
• Derivative studies in configuration–interaction theory
  The Journal of Chemical Physics, 1980
• Analytic gradients from correlated wave functions via the two-particle density matrix and the unitary group approach
  The Journal of Chemical Physics, 1980
• Reaction path Hamiltonian for polyatomic molecules
  The Journal of Chemical Physics, 1980