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Re^4: Hessian Calculations

Thomas Patko
tpatko@gmail.com


Hello Alex:

That sounds quite fantastic.  I suspect That would certainly speedup these jobs.

On a related note, as Hessian jobs are rather long in general, is there any way to resume a Hessian job if it should be interrupted for any reason?  If so, how would this be done?  I suspect that the .dat file created with the -p -stdtxt option would have the portion of the Hessian job that was finished to that stage.  I know that at the very least the converged SCF can be reloaded from the $VEC in the .dat punch file, but this is just a small portion of such an overall Hessian job.

Thanks,

Thomas

On Sun Apr 19 '09 9:26pm, Alex Granovsky wrote
----------------------------------------------
>Hi Thomas,

>Indeed, there are plans to implement fully analytical DFT Hessians later this year (actually, they are "semi-analytical" (or semi-numerical) at moment).

>Regards,
>Alex

>On Fri Apr 17 '09 4:09pm, Thomas Patko wrote
>--------------------------------------------
>>Is there any plans to have DFT hessian calculated analytically?  This would be quite helpful to speedup thermochemistry jobs if it is possible.

>>Cheers,

>>Thomas


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