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Re^3: How to speed up the HESSIAN calculations

Solntsev Pasha

Dear Siddheshwar.

One more thing. You don't need specify runtyp=hessian and hessend=.t. simultaneously. Use only runtyp=hessian for hessian matrix calculation.


On Tue Jan 8 '13 3:01pm, Siddheshwar Chopra wrote
>Dear Thomas,
>As asked by you, I am hereby attaching the SAMPLE.inp for your reference. Please suggest me what to do? This sample is the smallest of all.


>On Tue Jan 8 '13 11:51am, Thomas wrote
>>Dear Siddheshwar,

>>Could you be a bit more specific? For example, could you post the input file you've been using so far for Hessian calculations? Otherwise, your question is too general for us to be helpful. :-)
>>Kind regards,
>>On Tue Jan 8 '13 7:29am, Siddheshwar Chopra wrote
>>>Dear Sir,
>>>I wish to know if there are any ways I could SPEED up the HESSIAN calculations?


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