[molpro-user] Counterpoise Corrected Frequency Calculation

Joseph Lane jlane at alkali.otago.ac.nz
Fri Apr 22 05:21:28 BST 2005

Does anyone know if it is possible to complete a counterpoise corrected  
frequency calculation using Molpro. A simple freqeuency calculation using  
a CP corrected geometry results in several imaginary frequencies (whereas  
the same calculation using a non CP corrected geometry results in none). I  
note that in the 2002.6 manual, Chapter 33.1:

"numerical hessians cannot be computed when dummy atoms holding basis  
functions are present"

Is there a work-a-round for this problem?

Any help would be greatly appreciated

Kind regards

Joseph Lane
Department of Chemistry
University of Otago
P.O. Box 56
Dunedin, New Zealand
ph +64 3 479 5214
email : jlane at alkali.otago.ac.nz

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