From NWChem
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| 11:42:21 PM PDT - Thu, Oct 3rd 2013 |
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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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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
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Posts 187
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| 2:17:27 PM PDT - Mon, Oct 7th 2013 |
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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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| 7:20:52 PM PDT - Mon, Oct 7th 2013 |
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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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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
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Posts 1289
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| 9:28:22 AM PDT - Tue, Oct 8th 2013 |
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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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