[molpro-user] NON ZERO P-SPACE GRADIENT

[Tiago Vinicius Alves]

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
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 change the p-space threshold ?

Thanks a lot for your help!

Sincerely Yours,

Tiago
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