Quadratically Convergent Iteration Procedure for Self-Consistent Calculations
- 1 September 1968
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 49 (5) , 2291-2294
- https://doi.org/10.1063/1.1670399
Abstract
An iteration procedure is described for self-consistent-type calculations which is quadratically convergent. As an illustration of the efficiency of the procedure, the results for an SCF LCAO MO calculation for the π electrons for napthalene are given. For this example, and for other cases tested, satisfactory convergence is obtained in one or two iterations. Convergence to machine accuracy usually takes no more than two or three iterations.Keywords
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