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Bill<br>
<br>
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<br>
<br>
--basis 3-21G(d,p) --method mp2 (among others)<br>
<br>
This can be extended so if you have problems or requests you should ask.<br>
<br>
Regarding the documentation, we have a better script which missed the
distribution and we'll work on the Mac problems also.<br>
<br>
Nigel<br>
<br>
William Scott wrote:
<blockquote
cite="mid8C2D3031-2EF4-4616-9387-E3FC3DAB2D2B@chemistry.ucsc.edu"
type="cite">
<pre wrap="">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:
</pre>
<blockquote type="cite">
<pre wrap="">gamess is installed right?
P
2007/6/3, William Scott <a class="moz-txt-link-rfc2396E" href="mailto:wgscott@chemistry.ucsc.edu"><wgscott@chemistry.ucsc.edu></a>:
</pre>
<blockquote type="cite">
<pre wrap="">actually, "small distortions" was too optimistic:
<a class="moz-txt-link-freetext" href="http://chemistry.ucsc.edu/~wgscott/temp/benzene.png">http://chemistry.ucsc.edu/~wgscott/temp/benzene.png</a>
On Jun 3, 2007, at 2:33 PM, William Scott wrote:
</pre>
<blockquote type="cite">
<pre wrap="">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: <a class="moz-txt-link-freetext" href="http://chemistry.ucsc.edu/~wgscott">http://chemistry.ucsc.edu/~wgscott</a>
</pre>
</blockquote>
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<br>
<pre class="moz-signature" cols="72">--
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709
Fax : 510-486-5909
Email : <a class="moz-txt-link-abbreviated" href="mailto:NWMoriarty@LBL.gov">NWMoriarty@LBL.gov</a>
Web : CCI.LBL.gov</pre>
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