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