[molpro-user] Counter Poise Corrected Dipole Moment

Joseph Lane jlane at alkali.otago.ac.nz
Wed Jun 29 00:46:16 BST 2005

Hi there,

Does anyone know if it is possible to calculate counterpoise corrected  
dipole moments at the CCSD(T) level with Molpro?

I have been experiencing convergence problems at the SCF level when  
applying a field greater than 0.0005 to my monomer with ghost orbitals  
separated to infinity. Using such a small field is creating numerical  
errors in my dipoles.

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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