Subject: Summary: Molecular Volumes

From: "John R. Nash" <[email-masked]>
Date: Fri, 6 Sep 1996 22:19:31 -0500

My original post:
>	I have a need to compute the molecular volumes (Vm) of a series of
>organometallic complexes.  I have found a useful series of papers by D.M.P.
>Mingos on the subject, one of which mentions: "A computer program which
>calculates these quantities is available.  It is written in C and runs on
>Apple Macintosh computers." (J.Chem.Soc. Dalton Trans. 1993, 423.)
>Unfortunately, there is no reference to the whereabouts or name of this
>program.  I have looked in the CCL software library as well as some other
>chemistry FTP sites with no luck as of yet.  Does someone out there have
>this program or a location where I might find it?  Thanks in advance.

I received many useful suggestions, as well as requests for further info.

It was pointed out that GAUSSIAN has a "volume" keyword, but that seems to
be primarily to set up solvent field calculations.

I was pointed to a different program, "Steric," written by Craig Taverner:
http://www.gh.wits.ac.za/craig/steric
This program does indeed do a volume calculation similar to that in the
paper that I referenced, but it uses van der Waals parameters that seem
significantly different from the "accepted" values I'm used to seeing.  The
program does other useful things like cone angle calculations, but I'd want
to modify the parameters before using it extensively.

The program I ended up using was the one mentioned in the paper cited. I
was provided with the email address of Andrew Rohl, the coauthor of the
paper: mailto:[email-masked]

Dr. Rohl graciously sent me a copy of the program, which works as
advertised (with IMHO more believable parameters).  He is not currently
subscribed to CCL,but he expressed interest in subscribing and in making
the program available via the CCL archive.  Stay tuned...

If anyone has an immediate need for the program, I can forward it to them.
Note that I only have the PowerMac version of the program.

Thanks to all who helped point me in the right direction, and to Dr. Rohl
for making his program available.

-john nash

-==-John R. Nash-==[email-masked]==-UW-Madison Chem. Dept-==-
                 --- "When in doubt, roll!" ---