TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: quant_m on November 07, 2007, 12:45:12 PM
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Dear Colleagues,
I have faced a weird problem calculating Hessian with the numforce module (we have TURBOMOLE V5-7-1).
I need a Hessian for the transition search optimization, of course the starting guess geometry is not a stationary point.
The message in the numforce.out states:
"""CHECKING GRADIENT NORM
gradient norm : 0.13390370E-01
No stationary point of energy, therefore no 2nd derivatives, ...!''''
To tackle this problem I reduced convergence criteria in the control as well as in the run script files according to
"""$statpt
itrvec 0
threchange 1.000000E-02''''
(control file) and
"""jobex -ex -energy 2 -gcart 0 -c 1 -keep > jobex.out
NumForce -ex 1 -level rpa -central > numforce.out'''''
(run script).
However, the result was zero (the message is just given above).
Any ideas how to force TM to calculate Hessian on unoptimized structures?
Kind regards,
quant_m
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Hello,
in the NumForce version of Turbomole 5.8 and newer there is a flag (-c) that switches off the gradient check and the threshold for the gradient norm check can be changed by using the option -thrgrd <real> (with Turbomole 5.9).
If you want NumForce of Turbomole 5.7 to ignore the gradient norm, you can change the NumForce script:
search NumForce for the lines:
grep 'gradient norm' out.getgrad.test
echo "No stationary point of energy, therefore no 2nd derivatives, "`whoami` "!"
exit 2
and remove the
exit 2
line.
Regards,
Uwe
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Thanks, I will try.