CCL:G: van der Waals parameters for Ti
- From: "Saurabh Agrawal"
<Saurabh.Agrawal(~)ucdconnect.ie>
- Subject: CCL:G: van der Waals parameters for Ti
- Date: Mon, 24 Nov 2008 09:02:11 -0500
Sent to CCL by: "Saurabh Agrawal" [Saurabh.Agrawal/./ucdconnect.ie]
Dear CCl users,
I am trying to get non bonded parameters (van der Waals' radius and well depth)
for Ti atom (rutile). I appreciate if some one could provide these parameters to
me or let me know the way (tutorial) to calculate these parameters using
Gaussian.
Thanking you in advance.
Best,
Saurabh Agrawal,
PhD student,
University College Dublin,
Ireland