Bill

Glad you could solve the problem of GAMESS. I wasn't expecting too many people to use it so I'm glad you are making the effect. GAMESS is a faster option (because many people have done a lot of work to make it so) and you can do higher level quantum calculations using

--basis 3-21G(d,p) --method mp2 (among others)

This can be extended so if you have problems or requests you should ask.

Regarding the documentation, we have a better script which missed the distribution and we'll work on the Mac problems also.

Nigel

William Scott wrote:

Problem solved:

The OS X pre-compiled distribution comes with an executable  
gamess.Mar242007R1.x but the
shell script seems to require gamess.00.x

so in /usr/local/gamess I did this:

  sudo ln -s gamess.Mar242007R1.x gamess.00.x

and benzene is as one would expect.

BTW, when I run this under tcsh, I get a more informative error  
message -- it says it can't find gamess.
Under zsh, it just says "Failed to read coordinates.  Aborting  
optimisation."

Anyway, it all works now.

Thanks.

Bill




On Jun 3, 2007, at 3:08 PM, Peter Zwart wrote:

gamess is installed right?

P



2007/6/3, William Scott <[email protected]>:

actually, "small distortions" was too optimistic:

http://chemistry.ucsc.edu/~wgscott/temp/benzene.png




On Jun 3, 2007, at 2:33 PM, William Scott wrote:

Hi folks:

I've been playing around a bit with elbow.builder, and found the
following:

--------------


 elbow.builder --opt --smiles c1ccccc1

gives me a nice, flat, hexagonal benzene

 elbow.builder --gamess --smiles c1ccccc1

gives me a benzene that is slightly bent out of plane and has other
small distortions with respect to 6-fold symmetry.

Is this a problem with elbow, a problem with gamess, or a Jahn-
Teller effect?


------------



Also, I noticed elbow.doc requires a mozilla or netscape
executable.  Since both of these are obsolete, maybe a firefox
executable should be an option?  On OS X, "open" should open a URL
in the user's favorite browser, but it doesn't seem to work right
with Safari (which stupidly opens a Finder window of the directory
containing the html file).   My workaround was to make a shell
script called "mozilla" that invokes Camino:

#!/bin/zsh -f
/usr/bin/open -a Camino "$@"

HTH someone.

------------------


Bill




William G. Scott

contact info:  http://chemistry.ucsc.edu/~wgscott

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-- 
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
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Email : [email protected]
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