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Re: Restarting Hessian calculation for optimized geometry..

Alex Granovsky
gran@classic.chem.msu.su


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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