TURBOMOLE Users Forum
General FAQ => General FAQ => Topic started by: turbomaster on December 17, 2006, 12:30:57 PM
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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