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
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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
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