TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: idet2 on April 08, 2009, 02:43:27 AM

Title: BSSE in Tmole
Post by: idet2 on April 08, 2009, 02:43:27 AM
Hello!

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?


Regards