Restarting Hessian Calculation

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Dear All,
Is there a way to restart Hessian calculation if the run has abnormally terminated after few iterations of NWChem CPHF module during an optimization followed by frequency calculation? Any suggestion would be of great help. Thanks in advance.

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Hi, The CPHF cannot be restarted. You can use the optimized geometry to start a new frequency calculations.

Best,
-Niri

niri.govind@pnl.gov

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Thanks so much. Can you please also allow me to know how to read the optimized geometry and the old vectors from the .db file without actually copying and pasting the optimized coordinates in the geometry section for the restart of new frequency calculation run. Thanking you in advance.

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Let's imagine you first run a geometry optimization with the following input file
start h2o

geometry
0 0. 0. 0.
...

task dft optimize


Then, you can perform a frequency calculation with the optimized geometry of the previous run (provided that you kept the h2o.db and h2o.movecs files) by using the following input file that uses the restart option


restart h2o

task dft frequency

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Thanks so much.

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For people who stumble across this thread, I'll note that for me, "task dft frequency" gives me an immediate error, while "task dft freq" seems to proceed as desired. I am using NWChem 6.8.1. Cheers!


Quote:Edoapra Oct 8th 9:28 am
Let's imagine you first run a geometry optimization with the following input file
start h2o

geometry
0 0. 0. 0.
...

task dft optimize


Then, you can perform a frequency calculation with the optimized geometry of the previous run (provided that you kept the h2o.db and h2o.movecs files) by using the following input file that uses the restart option


restart h2o

task dft frequency


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