Alex Granovsky
gran@classic.chem.msu.su
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
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>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,