Author Topic: NumForce/aoforce : Could not find file <hessian> ?  (Read 5251 times)

Bibin_Jose

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NumForce/aoforce : Could not find file <hessian> ?
« on: October 12, 2023, 01:21:34 PM »
Hi, I was trying to calculate vibrational frequencies for ground state optimized geometry using  NumForce (NumForce -central -d 0.01 -ri -c), but the following error appeared.

Image              PC                Routine            Line        Source
sammler            0000000000F6F02B  Unknown               Unknown  Unknown
sammler            0000000000FA3798  Unknown               Unknown  Unknown
sammler            0000000000418942  getgrad_                  475  sammler.f
sammler            0000000000415100  MAIN__                    291  sammler.f
sammler            0000000000410322  Unknown               Unknown  Unknown
libc-2.31.so       0000148EF9C5D083  __libc_start_main     Unknown  Unknown
sammler            0000000000410229  Unknown               Unknown  Unknown
mv: cannot stat 'hessian': No such file or directory
mv: cannot stat 'dipgrad': No such file or directory

The error pointed to the numforce/Kraftwerk/xp01.grad. While checking the log file I can see the following,

data group $actual step is not empty
 due to the abend of ridft


 this is only a subsequent error message
 check reason for abend in the other output files ...

 use the command  'actual -r'  to get rid of that


========================
 internal module stack:
------------------------
    rdgrad
    turbo_setup
========================

  CONTRL dead = actual step
 rdgrad ended abnormally

The control have the following keywords,

$hessian (projected)  file=hessian
$dipgrad  file=dipgrad

I am using Turbomole version 7.7  How can I solve this error and make NumForce run smoothly ?

christof.haettig

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Re: NumForce/aoforce : Could not find file <hessian> ?
« Reply #1 on: March 24, 2024, 06:02:29 PM »
Did you check if maybe any of the single point calculations for the distorted geometries failed?