[Wien] Main contributions to the Vzz

[Stefaan Cottenier]

This is done by default, and you readily get the principle component under the :EFG label.

Stefaan


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Wanderson Lobato Ferreira
Sent: Friday, October 18, 2019 10:19 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Main contributions to the Vzz

Hello everyone. I am investigating electric hyperfine interactions and performing non-spinpolarized calculations.
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 ?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191018/f90040ac/attachment.html>