Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric propertiesq

 Sı´lvia Simon, Miquel Duran* 

Department of Chemistry and Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain

Received 23 May 1997; accepted 14 September 1997


Abstract 

The DIIS method is shown to yield good convergence of the optimization of the Gaussian function centers in a floating basis set-based wavefunction. Floating functions are then used to compute Stark vibrational and intensity effects, along with vibrational contributions to static electrical properties of CO molecule. It is found that a floating DZ basis set shows a behavior similar to that of a DZP fixed, nuclei following basis set. q 1998 Published by Elsevier Science B.V. All rights reserved.

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