TURBOMOLE Modules > Mpshift

Strange behaviour of MPSHIFT

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dzd:
Hello,

I've experienced some problem with mpshift calculations. After a succesfull dscf run, mpshift terminates abnormally. However magnetic shieldings values are written in log file. control file is updated too. Last few lines of log file consist of:

--- Code: ---***  nmr shielding constants written onto general input/output file!  ***


 Deallocation failure for xterm, xaij, points, dcart2, fb in <mpshift>

 
 MODTRACE: no modules on stack

  abnormal termination
 mpshift ended abnormally

--- End code ---
What is going on? Are those shieldings values reliable?

Reagards,
dzd

uwe:
Hi,

never seen this before. Which Turbomole version are you using ? The version number is given in the header of the output.

Regards,

Uwe

dzd:
I'm using TURBOMOLE V5-10.

dzd

uwe:
Hi,

now, this is more than strange. Seems that you have a DFT input, right? My guess would be that you try to run an MP2 chemical shift calculation on top of DFT. This would explain the error output, but mpshift does recognize that case and stops right at the start, telling you that you cannot mix DFT and MP2...

Please send your input to the Turbomole support (turbomole at cosmologic de)!

Regards,

Uwe

klickklack:
Hello!

Was this problem solved?
I also encountered exactly this strange error message and would thus be interested in the solution.

Thanks for sharing,

klickklack

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