Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS 1 state of HFCO

This publication has 60 references indexed in Scilit:

• Analytical potential surface for the formyl fluoride .fwdarw. hydrogen fluoride + carbon monoxide unimolecular reaction
  The Journal of Physical Chemistry, 1993
• The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
  The Journal of Chemical Physics, 1993
• Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations: Application to c i s- and t r a n s-HONO
  The Journal of Chemical Physics, 1991
• Quasistable extreme motion vibrational states of HFCO above its dissociation threshold
  The Journal of Chemical Physics, 1991
• Stimulated-emission pumping for state-selective initiation of unimolecular reactions
  Journal of the Optical Society of America B, 1990
• Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications
  The Journal of Chemical Physics, 1990
• Photochemistry of formyl fluoride
  The Journal of Physical Chemistry, 1988
• Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems
  Annals of Physics, 1983
• A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
  The Journal of Chemical Physics, 1982
• Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory
  Journal of the American Chemical Society, 1979