[molpro-user] Molpro-user Digest, Vol 27, Issue 5
theochemly at gmail.com
Thu Oct 7 15:55:13 BST 2010
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,
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