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Re^3: Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed..

Siddheshwar Chopra

Dear Pedro and Alex Sir,

Thank you for your inputs. But it is really unfortunate that I could not save the PUNCH or IRCDATA file this time. So I am in a fix now. As a last resort, I would be using EXTRAPOLATION or best fit.

Kind Regards,

On Wed Jul 8 '15 10:54pm, Alex Granovsky wrote
>Dear Siddheshwar,

>in addition to what Pedro suggested, you also need to add:


 $force rdhess=.t. $end                                                  

>to your input.
>Kind regards,
>Alex Granovsky
>On Tue Jul 7 '15 5:25pm, Pedro Silva wrote
>>On Tue Jul 7 '15 2:32pm, Siddheshwar Chopra wrote
>>>Dear All,
>>>There is a mistake that happened when I ran hessian, followed by printing of thermochemcial properties at various temperatures.. There are some more temperature values for which I need the thermochemistry data.
>>>Now according to the manual, they get printed after hessian calculation. But it would be really time consuming now to re-run for hessian.
>>>Is there any way it could be done in an easier manner? I mean by using the ground state geometry.

>>>Please help.

>>>Kind Regards,

>>Copy the final coordinates and final $HESS group from your PUNCH file to an input file. Set runtyp=hessian
>>and $force vibanl=.t. temp(1)=your desired temperatures, separated by commas
>>The new computation will take (at most) a few tenths of a second.

>>The manuals are your friends

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