Restart freq numerical
Just Got Here
3:16:25 AM PST - Mon, Dec 3rd 2018
Hi ,

I would like to restart a dft freq numerical that crushed when on the 132 3 minus, when i restart it shows the geometries in the database ; 

Geometries in the database

          --------------------------



      Name                              Natoms  Last Modified

      --------------------------------  ------  ------------------------

   1  driverinitial                        143  Thu Nov 22 12:05:46 2018

   2  geometry                             143  Thu Nov 22 23:11:54 2018

   3  esp:geometry                         143  Thu Nov 22 23:14:15 2018

   4  resp:geometry                        143  Thu Nov 22 23:14:15 2018

   5  cresp:geometry                       143  Thu Nov 22 23:14:15 2018

   6  esp_fit:geometry                     143  Thu Nov 22 23:14:15 2018

   7  reference                            143  Thu Nov 22 23:14:15 2018



 The geometry named "reference 132 3 minus" is the default for restart

but when starting the frequency analysis module first step gets error ;

NWChem Nuclear Hessian and Frequency Analysis
                  ---------------------------------------------



hess_check: no geometry                  555

------------------------------------------------------------------------
is there a way i can force to start a bit earlier (say atom 130) or all the way back to the optimised geometry ?
thank you.
L

Forum Vet
12:23:52 PM PST - Mon, Dec 3rd 2018
I believe we do not have a way to got back to an early stage of the numerical frequency calculation
Could you post the input file you have used for restart?

Just Got Here
5:56:01 AM PST - Tue, Dec 4th 2018
echo
ecce_print ecFeCylNN-ssbdD-lan2dz.nwout

restart FeCylNN-ssbdD-lan2dz

title "FeCylNN-ssbdD-lan2dz"
charge 4

basis
 * library "LANL2DZ ECP"
end

ecp
Fe library lanl2dz_ecp
end

driver
tight
maxiter 1000
end

dft
xc ssb-d

iterations 100000

molden
tolerances tight
grid xfine
convergence energy 1.0d-8
direct
noio
disp vdw 3
end



freq
temp 1 310.15
end
task dft freq numerical

I took the geometry from the molden i had produced earlier and i started a new run, but it would be good to know how to do the restart.


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