jayantsrivastava007 at gmail.com
Wed Jun 4 12:23:24 BST 2014
Dear Molpro Users,
I was trying multi calculation.I was getting this error. I have included
*NON-ZERO P-SPACE GRADIENT. LARGEST VALUE: 0.69D+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."*
What should I Do?
Kindly help me......
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