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<div class="moz-cite-prefix">Did you read page 10 in efg2.pdf? The
EFG information is outputted in case.scf0 and case.output2:<br>
<br>
<i>The EFG is calculated in the local coordinate system, and it is
printed (in case.scf0 and</i><i><br>
</i><i>case.output2) in this one as well as in its PAS (principal
axis system) with respect to</i><i><br>
</i><i>the local coordinate system.</i><br>
<br>
On page 11 in efg2.pdf, it shows the following from case.scf0:<br>
<br>
:EFG001: EFG = 3.74472 *10**21 V / m**2<br>
V20 TOT/SRF= 3.24303 0.00307<br>
V22 TOT/SRF= 0.00000 0.00000<br>
V22M TOT/SRF= 0.00000 0.00000<br>
V21 TOT/SRF= 0.00000 0.00000<br>
V21M TOT/SRF= 0.00000 0.00000<br>
-1.87236 0.00000 0.00000 -1.87236 0.00000 0.00000<br>
0.00000 -1.87236 0.00000 0.00000 -1.87236 0.00000<br>
0.00000 0.00000 3.74472 0.00000 0.00000 3.74472<br>
<br>
Under :EFGxxx, you can see that there are two 3 x 3 matrices.
Vxx, Vyy, and Vzz should be the values along the diagonal of these
matrices. In the 3x3 matrix on the right side, it looks like Vxx =
-1.87236, Vyy = -1.87236, and Vzz = 3.74472 in the principal axis
system.<br>
<br>
If you searched the mailing list archive, you have probably
already seen what appears to be an asymmetry parameter (eta) value
next to :ETAxxx that appears below :EFGxxx [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01213.html">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01213.html</a>
].<br>
<br>
On 7/4/2015 12:03 PM, Muhammad Sajjad wrote:<br>
</div>
<blockquote
cite="mid:CA+9d70V3fOSKRh6ZruymCyj9mEYsSaNDmte41O=z7LnwG7NSyg@mail.gmail.com"
type="cite">
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<div>Dear Users<br>
</div>
Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz
printed in some file? I found VZZ001 is printed in case.scf
file like <br>
<pre>:VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.50000
</pre>
<pre>I am trying to understand <a moz-do-not-send="true" href="http://www.wien2k.at/reg_user/faq/efg2.pdf" rel="noreferrer" target="_blank">http://www.wien2k.at/reg_user/faq/efg2.pdf</a><span>
</span> but facing some problems to understand it very well.
</pre>
<pre>M. Sajjad
</pre>
</div>
</div>
</div>
</blockquote>
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