2ND-ORDER AND HIGHER-ORDER CONVERGENCE IN LINEAR AND NON-LINEAR MULTICONFIGURATIONAL HARTREE-FOCK THEORY Academic Article

abstract

• We discuss how the local convergence of NewtonRaphson and fixed Hessian MCSCF iterative models may be rationalized in terms of a total order of convergence in an error vector and a corresponding error term. We demonstrate that a sequence of N NewtonRaphson iterations has a total order of convergence of 2N and that a sequence of N fixed Hessian iterations has a total order of convergence of N + 1. We derive the error terms of a NewtonRaphson and a fixed Hessian sequence of iterations. We discuss the implementation of the fixed Hessian and the NewtonRaphson approaches both when linear and nonlinear transformations of the variables are carried out. Sample calculations show that insight into the structure of the local convergence of NewtonRaphson and fixed Hessian models can be based on an order of convergence and an error term analysis. Copyright 1983 John Wiley & Sons, Inc.

authors

• Yeager, Danny

published proceedings

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

• OLSEN, J., JORGENSEN, P., & YEAGER, D. L.

citation count

• 7

complete list of authors

• OLSEN, J||JORGENSEN, P||YEAGER, DL

publication date

• January 1983

publisher

• Wiley  Publisher

published in

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  Journal

Digital Object Identifier (DOI)

• 10.1002/qua.560240104

start page

• 25

end page

• 60

volume

• 24

issue

• 1

URL

• http%3A%2F%2Fdx.doi.org%2F10.1002%2Fqua.560240104