Error: CI VECTOR FOR STATE 5 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

[Ives Santos]

Dear Molpro Users,

Actually, I am new in molpro and I need calculate the CI ( Configuration Interaction ) for 3 channels of dissociation for  SiF(2+)

The basis that I am use is aug-cc-pv5z

the calculation CASSCF normally runs

But the CI show error!

I´ve already tried to set NSTATI with differents values

Does anyone have suggestion??

ERROR:

___________________________________________________________________________

CI VECTOR FOR STATE 5 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

 It may help to increase NSTATI, e.g., use OPTION,NSTATI=11

 Rotated S(REF|INT)

                   1             2             3             4             5             6

         1     0.9625298     0.0000504     0.0007638    -0.0000866    -0.0113140    -0.0091376

         2     0.0000504     0.9626831     0.0000662     0.0003562    -0.0053884     0.0172921

         3     0.0007638     0.0000662     0.9588385    -0.0001143     0.0311162     0.0023419

         4    -0.0000866     0.0003562    -0.0001143     0.9580741     0.0092696    -0.0296697

         5    -0.0113140    -0.0053884     0.0311162     0.0092696     0.5898190     0.0569453

         6    -0.0091376     0.0172921     0.0023419    -0.0296697     0.0569453     0.7142038

 ? Error

 ? Insufficient overlap

 ? The problem occurs in cihdia

 GLOBAL ERROR fehler on processor   0

_________________________________________________________________________

[Grant Hill]

Dear Ives,

I do not know this system well, but errors of the type shown often indicate that the preceding CASSCF calculation was not sufficient. I would first try to add additional states to the CASSCF, but it may be that you need to change your active space.

Using a smaller basis set while trying to explore this problem would probably be a good idea.

Hope this helps,
Grant

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[Tsveta Miteva]

Dear Ives,

I encounter the same error message when doing MRCI calculations. Did you manage to solve the problem? I'm curious to know how.

Tsveta

[george]

sir

I faced similar problems som time back and I increased more state in casscf stage and then it ran smoothly.

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[Tsveta Miteva]

Hi everyone!

I just came upon the same error for another system. I tried different values of nstati and also different numbers of states and basis sets, but nothing worked out.

However, it's funny, but when I changed the geometry specification of the molecule from Cartesian coordinates to Z-matrix, the calculation converged. I didn't change anything else. I guess this is a problem in Molpro and maybe it should be addressed in a following version.

Best,

Tsveta

On Tuesday, May 28, 2019 at 2:11:48 PM UTC+2, Ives Santos wrote:

[Malathe Khalil]

Dear Miteva

Thanks so much for advising us to use the Z matrix. In my case, it solved the problem for some points but other points in the repulsion region still fail due to the same error.

Is there another way to solve this error?

 

Thanks

Malathe