Siddheshwar Chopra
sidhusai@gmail.com
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
>>PedroS