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 ?
