Problem in obtaining hessian file

[kmkumar]

I recently made a NumForce -ri calculation for a big system which calculated 84 points.  After computing 84 points, it ended without producing hessian files.  I could find all calculations went fine, producing a dipole.  Could anyone suggest me some ideas to obtain hessian out of these computations.
---------------------------------------------------------------------------
 rdgrad ended normally
 number of atoms in sammler
mv: cannot stat `hessian': No such file or directory
mv: cannot stat `dipgrad': No such file or directory
 force ended abnormally
program stopped.
---------------------------------------------------------------------------

Thanks in advance.
MK

[kmkumar]

The problem is in control file, where $coord comes after $coordinateupdate keyword. So that the program doesn't recognise the number of atoms in the coord file. When, i changed the position of the $coord at the top and rerun the calculation, i got hessian file. Thanks to simon and andreas who helped me with this.
Regards,
Muthu

[uwe]

Hi,

sdg has been changed meanwhile, so in Turbomole 5.10 it will find $coord correctly.

Note:

While this is a bug fix for NumForce and some other scripts, the change might effect user written scripts - now one always has to give the full name of the keyword (at least until the first blank), abbreviations are not possible any more!

Regards,

Uwe

[vvallet]

Hello,

We are facing exactly the same problem. Would it be possible to get the updated sdg script before Turbomole 5.10 is released? We also wish to be able to compute frequencies with RI-CC2.

Thanks a lot for your help,

Valérie