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Re^5: How to speed up the HESSIAN calculations

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Siddheshwar.

On Wed Jan 9 '13 11:39am, Siddheshwar Chopra wrote
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>Dear Pasha,
>Yes true Sir. If I am not wrong, both the runtyp=hessian and hessend=.t. mean the same???


Yes.

I would suggest you to try first $force nvib=1 $end, and if you have some problem just copy $VIB block into input file and restart hessian with nvib=2. Also, opttol from $statpt doesn't have any effect foe single point calculations. You can change only accuracy of your integrals, SCF minimization and DFT parts for your case.

Pavel.

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