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Date: Mon, 8 Nov 2004 14:08:45 -0500 (EST)
From: "A. Boufarik" <aboufer2000.-at-.yahoo.ca>
Subject: Basis set quality metrics
To: "Comp. Chem. List" <chemistry.-at-.ccl.net>
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Hi all,
 
I am working on this project of a molecule subject to a static electric field and of course I use an extended basis set to allow for polarization. However, I would like to compare the suitability of 3 basis sets. Is there a set of quality metrics to check. For instance, I have read that for molecules under electric fields one such metrics is the polarizability. 
 
Are there other metrics since energy is no longer a good metric when using polarization orbitals.
 
Cheers
 
Boufarik 







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<DIV>
<DIV>Hi all,</DIV>
<DIV>&nbsp;</DIV>
<DIV>I am working on this project of a molecule subject to a static electric field and of course I use an extended basis set to allow for polarization. However, I would like&nbsp;to&nbsp;compare the suitability of&nbsp;3 basis sets. Is there a set of&nbsp;quality&nbsp;metrics to check. For instance, I have read that for&nbsp;molecules under electric fields one such metrics is the polarizability.&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>Are there other metrics since energy is no longer a good metric when using polarization orbitals.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Cheers</DIV>
<DIV>&nbsp;</DIV>
<DIV>Boufarik&nbsp;</DIV>
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