Details
An MRDCI calculation on Helium atom with 2 point charges works or fails
depending on the position of the point charges. In both cases the point charges
are very small and at a large distance from the atom. Hence physically these
point charges should be irrelevant (the reason for having them is that the
MRDCI code seems to have trouble transforming the 1-electron hamiltonian for
systems consisting of a single atom). The error is triggered in subroutine
cmrdm [newmrd6.m] and error message reads "internal orbital count
corrupted .. call for help .. 281". The reason the error is triggered is
that the do loop with label 713 completes without any go-to statement jumping
over label 712. |