[Wien] Meaning of -du term

[tran at theochem.tuwien.ac.at]

http://www.wien2k.at/reg_user/textbooks/orbdu1.pdf
http://pubs.rsc.org/en/Content/ArticleLanding/2008/CP/b717719d#!divAbstract


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
>
>
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