ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Padé approximants of type II have been applied to solve equations of the type F(z) = 0. The method is compared with the first-order iteration procedure, the Aitken-Samuelson formula, and the Newton-Raphson tangential method. As a test example the partitioning technique in its most simple form is applied to the Hamiltonian of a rigid symmetric-top molecule in a static electric field. The proposed algorithm is found to be superior to the first-order procedure and the Aitken-Samuleson formula, and at least as effective as the Newton-Raphson method.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560070614