mkkarlsen

Hi. I am trying to change some of the parameters in the package. I have successfully recompiled with new values of NNNP and NNN1 as described in the manual chapter...

rcsfinteract triple excitations

2

Hi. I am trying to expand a calculation to include triple excitations. rcsfinteract seems to remove all CSFs corresponding to such excitations. I think it is not very feasible to...

rmcdhf_mpi performance issue

3

Hi. I am experiencing some poor performance when running rmcdhf_mpi. I run on a single node with multiple tasks per node. Performance seems worse the more tasks I reserve (not...

Good day. I am a humble student doing computations on HFS in Pb 207. I have built up to an active set 10sp7d6f with only the valence 6sp active. Then...

rcsfinteract "Different order of Peel orbitals"

2

Hi, I'm currently learning GRASP. Doing a project on HFS in Pb 207. The 1st virtual layer consists of the 7sp6d5fg orbitals. I can allow for substitutions to 7sp6d, but...