| 3:27:12 PM PDT - Fri, May 6th 2011 |
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Also, BSSE will not work with constrained DFT as it is not set up to handle constrained charges on a ghost atom (i.e. a bqNa with a forced +1 charge does not work).
Bert
Quote:Bert May 6th 10:08 pmYes, there is a small bug that forces the BSSE module to only recognize lower case bq and not Bq. This will be fixed in the next release.
Thanks,
Bert
Quote: Apr 22nd 4:39 pmI think there are some small bug in ghostname specification.
Try it with "bqX" using small character instead of "Bq" of chapital letters. |