Abstract
The analytical calculation of geometrical derivatives in molecular electronic structure theory is reviewed. The simplifications arising from the use of variational wave functions (Wigner’s 2n+l rule) are described and it is shown how energies for non-variational wave functions may be written in a variational form to take advantage of these simplifications. After a discussion on Hamiltonian derivatives, general expressions are given for the molecular gradients and Hessians for the following ab initio electronic structure techniques: self-consistent field (SCF) and multiconfigurational (MC) SCF wave functions, configuration interaction (CI) and coupled cluster (CC) wave functions, and Moller-Plesset (MP) perturbation theory. Finally, use of translational and rotational symmetries is discussed.
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