On Oct 21, 2011, at 17:19 , Michele Pisarra wrote: > Is it possible to obtain the converged wave functions > at the end of the SCF calculation?
of course it is > What I need to do is to calculate some matrix element of > one- and two-electrons operators the simplest way is to modify one of the post-processing codes to do what you need. epsilon.f90 calculates the dipole matrix elements, so it might be a god starting point P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
