TURBOMOLE Users Forum
TURBOMOLE Modules => Define => Topic started by: Michael_Patzschke on October 11, 2023, 04:00:25 PM
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Hello,
I am trying to define internal coordinates with ired, but this results in a crash. I have tried to change the offending structure slightly, I have preoptimized the structure using xtb. I have run an optimisation using cartesian coordinates. But whatever I try, I get the same error. The message is as follows:
ired
geoired.f after prepare_subunits.f
final subunits_late F
nsub 1
final exact_ortho F
START LOOP OVER SUBUNITS
internal coordinate no. 2
:
this <bend> is a very straight one, really !
INTERNAL COORDINATE 2 BECAME ILL-CONDITIONED !
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internal module stack:
------------------------
define
geospy
geoired
========================
allcas: INTERNAL COORDINATE IS ILL-CONDITIONED
define ended abnormally
define ended abnormally
program stopped.
I would be grateful for any information, how to circumvent the problem.
Best regards,
Michael
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Hello,
you could try use a different metric and then run define again.
Like this:
$redund_inp
metric n
with n= -3...3
Cheers
Arnim
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Hello Arnim,
thank you very much for your fast reply. The metric -3 did the trick! I had seen an earlier question in the forum where a similar problem was reported and solved by using metric 1. But I was not aware, that negative values were an option...
Anyway, the optimisation runs smoothly now and I am grateful for the help.
Kind regards,
Michael