[molpro-user] Error: NON-ZERO P-SPACE GRADIENT.

[rajgopal tammineni]

Dear Molpro users,

                             During dw-SA-CASSCF calculations, I have got
the following error

 NON-ZERO P-SPACE GRADIENT. LARGEST VALUE:    0.28D+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.


As suggested by the error message, I have increased the threshold value of
the pspace to 29 ( the largest value of p-space gradient is 28) but I still
got the same error message.

Here is the input:

    symmetry, z;
    geometry = {
    3
    N3 molecule xyz matrix
    N,    1.385*toa,   0.0, 0.0
    N,   -1.385*toa,   0.0, 0.0
    N,             0.0,   3.6, 0.0
    }

    {hf;
     occ, 10, 2;
     wf, 21, 1, 3;
     save, 2041.2;
    }

    {multi;
     start, 2041.2;
     closed, 3, 0;
     occ, 12, 3;
     pspace, 29.0;
     wf, 21, 1, 1;
     state, 2;
     dynw, 3.0;
     wf, 21, 2, 1;
     state, 3;
     dynw, 3.0;
     wf, 21, 2, 3;
     state, 1;
     dynw, 3.0;
     natorb, 2241.2
    }

        Thanking you in advance.


With best regards
Rajgopal
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