Author Topic: BSSE in Tmole  (Read 8571 times)


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BSSE in Tmole
« on: April 08, 2009, 02:43:27 AM »

I would like to know if it's possible to do a BSSE calculation using TMole Script!

I don't see anything in the manual but tmole.plx appears to have "bsse" in it...

Does anyone know if it's possible and how to do it?

EDIT: OK, I found that I can use as $property the word "BSSE" but then the calculation goes as usual without asking anything about the fragments etc.
         How do I fix that?

« Last Edit: April 08, 2009, 04:50:47 PM by idet2 »