[molpro-user] NON ZERO P-SPACE GRADIENT
Tiago Vinicius Alves
tiagovini at iq.usp.br
Wed Feb 10 12:58:13 GMT 2010
Dear molpro users,
In calculating the dissociation of a triatomic molecule using CASSCF/cc-pVDZ
the following error message appears:
NON-ZERO P-SPACE GRADIENT. LARGEST VALUE: 0.11D+02
Probably the p-space is not closed under symmetry operations. This can
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
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 change the p-space threshold ?
Thanks a lot for your help!
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