Collect. Czech. Chem. Commun. 2001, 66, 1164-1190

Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation

Holger Meissner and Josef Paldus

Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1


A general formalism for the analytic energy derivatives in the context of the recently developed state-selective version of the direct iterative approach to the generalized Bloch equation is presented. An explicit formalism is developed for both the gradients and the Hessian by exploiting the so-called Z-vector method. A procedure for the development of the corresponding algorithm for higher than the second-order properties is also briefly outlined.

Keywords: Quantum chemistry; Bloch equation; Analytic derivatives; Geometry optimization; Property calculations; Multireference approach.

References: 53 live references.