[molpro-user] dispersion question
grj3+ at pitt.edu
Thu Apr 26 16:53:39 BST 2007
Dear Molpro users,
I've been doing DF-DFT-SAPT calculations on coronene-water and I noticed
something strange when I go from augmented double zeta to augmented triple
For double zeta, I get dispersion (and exchange) of ~-4.7 and 0.6 kcal/mol
(supermolecular calculations that our group did a couple years ago suggest
this value should be between -4 and -6 kcal/mol). However when I move to
triple zeta, both exchange-dispersion and dispersion drop go to something
like O(10^-3), which is way low.
I've experimented with averaging teh coupled dispersion with the uncoupled
dispersion, and that yields a result of ~-4.8 kcal/mol (for exchange it
yields ~.5 kcal/mol).
For a table of the results, please see:
I was wondering if anyone had any thoughts on this?
Thanks in advance,
Department of Chemistry
University of Pittsburgh
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