[Wien] Meaning of -du term

[Laurence Marks]

Thanks, but...

On Wed, May 11, 2016 at 1:17 PM, tran at theochem.tuwien.ac.at <
tran at theochem.tuwien.ac.at> wrote:

> http://www.wien2k.at/reg_user/textbooks/orbdu1.pdf


Despite the title, it does not in fact define what term is what. I would
like to know for certain rather than make a wrong guess.

>
> http://pubs.rsc.org/en/Content/ArticleLanding/2008/CP/b717719d#!divAbstract
>
> An interesting paper, but I don't see anywhere where it specifically
states what Wien2k is using.

The answer to this question is probably trivial -- but without a definition
I don't want to make incorrect assumptions.


> On Wednesday 2016-05-11 18:55, Laurence Marks wrote:
>
> >Date: Wed, 11 May 2016 18:55:55
> >From: Laurence Marks <L-marks at northwestern.edu>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: [Wien] Meaning of -du term
> >
> >I would like to ensure that I understand what the "-du" option
> (up/dn-crossterm) is; I could not find a clear explanation in the UG or via
> the mailing list.
> >My guess is that with, for instance, -orb the "-up" part is modelling the
> exchange term -<U_a(1)|<U_b(2)|1/r_12|U_b(1)>|U_a(2)> whereas the "-du"
> term would be
> >+<U_a(1)|<D_b(2)|1/r_12|D_b(1)>|U_a(2)>. This might be wrong.
> >
> >N.B., assuming lapwso is used for orb etc.
> >
> >N.N.B., unfortunately a google search is not that useful,e.g.
> https://books.google.com/books?id=60MeAwAAQBAJ&pg=PA172&lpg=PA172&dq=up/dn+crossterm&source=bl&ots=1XzbWP8bTN&sig=4UOxnDw9eZnctouSYT5aSCHhAAs&hl=en&sa=X&v
>
> >ed=0ahUKEwjmmqehvtLMAhVn4YMKHYjADUkQ6AEILzAD#v=onepage&q=up%2Fdn%20crossterm&f=false
> >
> >--
> >Professor Laurence Marks
> >"Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> >www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender
> equity, www.cfw.org/100-percent
> >Co-Editor, Acta Cryst A
> >
> >




-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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