Restarting Hessian Calculation

From NWChem

Viewed 1515 times, With a total of 4 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 10
Posts 26
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.

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Send PM
Forum Regular
Threads 4
Posts 187
Hi, The CPHF cannot be restarted. You can use the optimized geometry to start a new frequency calculations.


Clicked A Few Times
Threads 10
Posts 26
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
Threads 7
Posts 1289
Let's imagine you first run a geometry optimization with the following input file
start h2o
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
Threads 10
Posts 26
Thanks so much.

Forum >> NWChem's corner >> Running NWChem

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC