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Re^2: Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed..

Alex Granovsky
gran@classic.chem.msu.su

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
>PedroS

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