[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(2)> whereas the "-du" term would be +|U_a(2)>.

Re: [Wien] Meaning of -du term

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 Reply-To: A Mailing list for WIEN2k users To: A Mailing lis

Re: [Wien] Meaning of -du term

Thanks, but... On Wed, May 11, 2016 at 1:17 PM, t...@theochem.tuwien.ac.at < t...@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.

Re: [Wien] Meaning of -du term

The papers mentioned by Fabien define clearly the calculation of the vorbup/dn/ud terms (equ. 20 and 21.) We define an APW basis as phi(i)=sum_lm (A_lm(i) u_l Y_lm ) These vorbs represent a simple potential, which is used in the Hamiltonian and enter as simple products of H(i,j)=A_lm(i) V_mm