[Wien] f orbitals

2012-09-19 Thread Gavin Abo
In Wien2k 12.1, $WIENROOT/SRC_qtl/ltext.f contains the following line: txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis ' Is this the general set for f-orbitals, it looks like it? ltext.f seems to be unused code. Instead, $WIENROOT/SRC_qtl/qtltext.f is used, which contains:

[Wien] case.inhf

2012-09-19 Thread ali ghafari
-- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120919/088dfa09/attachment.htm

[Wien] case.inhf

2012-09-19 Thread t...@theochem.tuwien.ac.at
Why not, but I think that it is not really more simple than just looking at the number n_occ of (partially) occupied bands in case.scf and choosing nband = n_occ + a few more bands. But remember that nband in case.inhf is a parameter (similar to R*K_max) which has to be tested. One last thing: