From owner-chemistry -x- at -x- ccl.net Wed Jul 13 15:10:48 2005
From: "CCL" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: W:How can I modify the van der waals radii of elements in Gaussian 03?
Message-Id: <-28885-050713150651-21615-gJKokDZHWSap5rm98+rrIw{:}server.ccl.net>
X-Original-From: "Adrian  Villegas" <adriano{:}eps.mcgill.ca>


Sent to CCL by: "Adrian  Villegas" <adriano{:}eps.mcgill.ca>
To: CCL subscribers
> From: Adrin Villegas

Hey folks,
I want to use the CHelpG function in Gaussian 03 in order to calculate
the molecular electrostatic potential of a crystal containing calcium
and derive the corresponding atomic charges.
Unfortunately, the value of the van der waals (vdw) radius for calcium is
not specified in the Gaussian database and, thus, the program crashes before the calculation can be completed. 

Any idea about how to specify/enter the vdw radius of this element in the Gaussian 03 database? (I want to test my calculation using an approximate vdw value for calcium since I could not find the actual value in any major handbook or database containig physical constants/values).

Any piece of information would be greatly appreciated!

Adrin