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Re^2: Restarting Hessian calculation for optimized geometry..

Siddheshwar Chopra
sidhusai@gmail.com


Hello,
Thanks for the information. Do I need to add $VEC data for the hessian restart? I think the $VEC is added for geometry optimization restart only. Please correct me on this.

Regards,


On Thu Mar 24 '16 10:18pm, Alex Granovsky wrote
-----------------------------------------------
>Hello,

>It is safer to specify NORB in $GUESS as well although default NORB
>will work well for RHF/RDFT.

>To double check that your input is correct, search for the following
>message in the output:

>

 A $VIB GROUP WAS FOUND IN YOUR INPUT
 THEREFORE, THIS IS A NUMERICAL HESSIAN RESTART.

>Kind regards,
>Alex Granovsky
>
>
>On Tue Mar 22 '16 2:03pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear All,
>>I have checked the earlier discussions too about this. But I still have some doubts. I have the optimized geometry. I just need to restart the incomplete hessian run. For that I have extracted the $VIB and $VEC both from the IRCDATA and PUNCH files. Then I have added $VIB and $VEC both to the input file and terminated well with $END. And also I added $GUESS GUESS=MOREAD $END.

>>Is it all that I need to do? Or am I missing something? IS there any message which will tell that it is a rerun of hessian calculation?
>>Any suggestion on this is welcomed.

>>Kind Regards,


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