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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You might have a look at the LAPWDM section in the usersguide: RINDEX=2 and LSINDEX=1 gives the 1/r3 average. By restricting the energy window in case.in2 to ranges where one specific
orbital is dominant, you might get something that comes close to the quantities you want.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">A more systematic way to interpret the contributions to the EFG is illustrated in
<a href="http://www.wien2k.at/reg_user/faq/efg2.pdf">http://www.wien2k.at/reg_user/faq/efg2.pdf</a>
<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="NL">From:</span></b><span lang="NL"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Wanderson Lobato Ferreira<br>
<b>Sent:</b> Friday, October 18, 2019 12:06 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Main contributions to the Vzz<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">hello steffan! I appreciate your contact.<br>
I would like to get the expected value of <1 / r³> corresponding to the valence states that contributes significantly to Vzz, in this case V_ {zz} ^ {p} and V_ {zz} ^ {d}<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Em sex, 18 de out de 2019 às 05:19, Wanderson Lobato Ferreira <<a href="mailto:wlferreira@usp.br">wlferreira@usp.br</a>> escreveu:<o:p></o:p></p>
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<p class="MsoNormal">Hello everyone. I am investigating electric hyperfine interactions and performing non-spinpolarized calculations.<br>
In the PAS of the efg, what would be the calculation protocol for estimating the expected value of <1 / r ^ 3> to determine the valence part of the main component Vzz ?<o:p></o:p></p>
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