Restarting Hessian Calculation
Clicked A Few Times
11:42:21 PM PDT - Thu, Oct 3rd 2013
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.

Forum Regular
2:17:27 PM PDT - Mon, Oct 7th 2013
Hi, The CPHF cannot be restarted. You can use the optimized geometry to start a new frequency calculations.

Best,
-Niri

niri.govind@pnl.gov

Clicked A Few Times
7:20:52 PM PDT - Mon, Oct 7th 2013
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.

Forum Vet
9:28:22 AM PDT - Tue, Oct 8th 2013
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

Clicked A Few Times
10:50:22 PM PDT - Tue, Oct 8th 2013
Thanks so much.

Clicked A Few Times
9:38:28 AM PDT - Mon, Jun 24th 2019
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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