From chemistry-request@server.ccl.net Sat Dec  1 05:15:07 2001
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From: "陈辉" <chenhuiqc@263.net>
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Dear Sir :<br><br>I have some problem on the calculation using the Gaussian<br>program.when I use DFT(b3lyp) method to optimize structure of a week <br>interacted system(a hydrogen bond system mainly composed of water)<br>I find that the opt result is a transition state with a small imaginary <br>frequency,the vibration mode is a trivial rotation which I do not need ,<br>and it is difficult to remove this small imaginary frequency out to get <br>minimal,can you tell me how to handle this situation?<br><br>thank you<br><br>chenhui<br>dept chemistry Nanjing university<br>P.R.China<br><br> <br><br><br><br><br><script language="JavaScript1.1" src="http://www.263.net/js/footer.js"></script><br>
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Dear Sir :

I have some problem on the calculation using the Gaussian
program.when I use DFT(b3lyp) method to optimize structure of a week 
interacted system(a hydrogen bond system mainly composed of water)
I find that the opt result is a transition state with a small imaginary 
frequency,the vibration mode is a trivial rotation which I do not need ,
and it is difficult to remove this small imaginary frequency out to get 
minimal,can you tell me how to handle this situation?

thank you

chenhui
dept chemistry Nanjing university
P.R.China

 






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From chemistry-request@server.ccl.net Sat Dec  1 05:47:07 2001
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From: "jarry.li" <jarry.li@yeah.net>
To: chemistry@ccl.net
Subject: Gaussian NMR magnetic shift tensor
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Dear sir:
   
I can't understand the SCF GIAO Magnetic shielding tensor in the output file when I use Gaussian 98 to compute chemical shift.please tell me the meanings of those data.
thank you .

jarry
dept. chem. Nanjing univ.

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