[Wien] Main contributions to the Vzz

[Stefaan Cottenier]

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.

A more systematic way to interpret the contributions to the EFG is illustrated in http://www.wien2k.at/reg_user/faq/efg2.pdf

Stefaan


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Wanderson Lobato Ferreira
Sent: Friday, October 18, 2019 12:06 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Main contributions to the Vzz

hello steffan! I appreciate your contact.
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}

Em sex, 18 de out de 2019 às 05:19, Wanderson Lobato Ferreira <wlferreira at usp.br<mailto:wlferreira at usp.br>> escreveu:
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 ?
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