Hi Prankul, > > Is it possible to estimate the basis set superposition error = > (Counterpoise Correction) using MOLPRO? If yes, how do we go about = > doing it?
Yes, that's is certainly possible. This is done by using dummy centres, see http://www.molpro.net/current/molpro_manual, section 13.8. There's even an example there. One can also perform counterpoise-corrected geometry optimisations with molpro, see section 35.2.22. Hope that helps, Tanja -- ===================================================================== Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: [EMAIL PROTECTED] London WC1H 0AJ, UK home: [EMAIL PROTECTED] http://www.chem.ucl.ac.uk/people/vanmourik/index.html =====================================================================
