error in KRCI calculation

[ksorathia]

Hi,

I am trying to do a KRCI calculation on an open-shell system, PuH2 but it crashes after running for sometime with the error:

*** ERROR in INISZT *** Empty string array SZTRA detected

Attached is the output. Any help would be much appreciated.

Thank you

Kesha

[Hans Jørgen Aagaard Jensen]

Hi,

 

You asked for KRMCSCF (.KRMCSCF) but did not provide any input for that, thus giving zero determinants.

Just remove the .KRMCSCF key word and your KRCI calculation should work.

 

Best regards, Hans Jørgen.

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[ksorathia]

Hi,

Thanks for pointing that out, the previous error is now gone but a different seg fault error appears,

*** ERROR in IREAKRMC ***

Output is attached.

Best wishes

Kesha

[Kesha Sorathia]

Hi,

Thanks for pointing that out, the previous error is now gone but a different seg fault error appears,

*** ERROR in IREAKRMC ***

Best wishes

Kesha

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[Kesha Sorathia]

Output attached here.

Kesha

[ksorathia]

Hi,

I am sorry to bother the Dirac experts again, but I am getting stuck with the above error in all my calculations so I would very much appreciate any help.

Best wishes

Kesha