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&ved=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.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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