TURBOMOLE Users Forum

General FAQ => General FAQ => Topic started by: turbomaster on December 17, 2006, 12:30:57 pm

Title: RELAX stops with an error "keyword $intdef missing in file" ...
Post by: turbomaster on December 17, 2006, 12:30:57 pm
Q: RELAX stops with an error about internal coordinates:
          keyword $intdef  missing in file
but I don't use internal coords at all!

A:
If you have tried to automatically generate internal coordinates and 'iaut' failed, or if you have started with internal coords and changed later to another symmetry and told DEFINE that you do NOT want to use internal coordinates, it sometimes happens that the control file won't be changed. Check that you've switched to cartesian optimization:

$optimize
  internal   off
  redundant  off
  cartesian  on