Restarting Hessian Calculation

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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