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Thomas
thomaspijper@hotmail.com

To me, it seems you are already specifying most keywords important for performance. The only thing I can recommend is to change the value of FDIFF to .T., provided you're not having any problems with the SCF being close to converging but not quite reaching it.

The only other way I see to speed up your calculations is to reduce accuracy (which you probably don't want for a seminumerical calculation). Perhaps someone else has some more tips for you.


Kind regards,
Thom




On Tue Jan 8 '13 3:01pm, Siddheshwar Chopra wrote
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>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.

>Regards,

>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,
>>Thom
>>
>>
>>
>>
>>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?

>>>Regards,