[molpro-user] Molpro-user Digest, Vol 27, Issue 5

[lydia]

Hi,
In my output file, it ppears that "
NON-ZERO P-SPACE GRADIENT. LARGEST VALUE:    0.36D+01
 Probably the p-space is not closed under symmetry operations. This
can happen if
 the initial orbitals are not symmetry adapted or if there is
root-flipping between states of
 different symmetry. Try different p-space threshold, or select
p-space configurations manually.
 The check can be bypassed by setting thresh,pspace=thr to a larger value.
 Non-zero p-space gradient elements smaller than thr are ignored."
 How to deal with this problem?
 I tried to incease the pspace to 5, (the default pspace is 0.4), it
still doesnot work.
 I checked the molpro-user archives and found the same question but no
answer.  So I think probably someboday has some good idea about it.
Waiting for your reply. Thanks.

All the best,
yang