ESP fit and bq charges
Just Got Here
8:50:48 AM PST - Mon, Jan 27th 2014
Dear all,
does the use of bq charges influence the electrostatic grid which is used for the calculation of ESP charges? Or is the grid generated using only the charge density of the QM-region?
Thanks in advance,
Kind regards,
Pascal Friederich

Clicked A Few Times
8:56:42 AM PST - Thu, Jan 30th 2014
How to do transition state calculations using nwchem
Hi,
I wonder whether there is any means nwchem used to do transitionstate calculations.

Thanks


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