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Try this...<br>
<br>
<ol>
<li> Run the TMS Optimization.</li>
<li> When it completes, allow Gaussian to open the Checkpoint
file.</li>
<li>CLOSE the window that has the original molecule (with the .gjf
extension)</li>
<li>Click on the window that has the optimized molecule in it (it
should be called tm3b3lyp.chk)</li>
<li>Now go to the Calculate->Gaussian selection box. Make sure
that the method and basis set are the same. Select the NMR
calculation type. Also make sure you change the name of the
checkpoint file to tmsnmr.chk and submit the calculation. When
prompted, save it as tmsnmr.gjf</li>
<li>When this job completes open the output log file
(TMSNMR.LOG). Go down to the NMR section and look for the
isotropic magnetic shielding values. They will be similar for
the same atoms -- but should not be identical as in the output
you sent me. Average the values for hydrogen and then average
the values for carbon.</li>
<li>Repeat 1-6 for benzene and subtract the H and C values for TMS
from those found in benzene. These values should be "close" to
the literature values.</li>
<li>As always -- let me know if you are still having problems.<br>
</li>
</ol>
<br>
On 11/16/2011 03:20 PM, Vanessa.Marie.Breslin wrote:
<blockquote
cite="mid:CA765D0D95A04D449667AFA14377899C4FEDC9066A@MERCERMAIL.MercerU.local"
type="cite">
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<div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0,
0); font-size: 10pt;">Dr. Pounds,<br>
<br>
I've run the TMS nmr shift calculation more than 4 times now and
I'm still getting the exact same numbers for the C's and H's. I
ran the nmr shift for benzene and got slightly different
numbers, so I don't know what's wrong with my TMS calculations.
I've attached the files for you to look at. <br>
<br>
Thanks,<br>
Vanessa<br>
</div>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Andrew J. Pounds, Ph.D. (<a class="moz-txt-link-abbreviated" href="mailto:pounds@theochem.mercer.edu">pounds@theochem.mercer.edu</a>)
Associate Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
</pre>
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