Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Sat Dec 29 '12 1:04am, Solntsev Pasha wrote
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>Dear Siddheshwar
>Could you provide input file? It is useful to check for hidden mistakes.
>Pavel.
>
>
>
>On Fri Dec 28 '12 10:03pm, Siddheshwar Chopra wrote
>---------------------------------------------------
>>Dear sir,
>>I just ran exetyp=check, before running hessian calcs. And i got the message.....scf did not converge....perform more gradient runs.... so is this sufficient to conclude that global minimum is still far??? I mean do i save myself from running hessian calcs. to confirm it?
>>n Fri Dec 28 '12 1:44am, Alex Granovsky wrote
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>>>Dear Siddheshwar,
>>>strictly speaking, this statement means that a stationary point was
>>>located (i.e. the point where gradient is zero). This statement does
>>>not mean that the stationary point which was located is a minimum.
>>>To check this, you need to perform Hessian computations as suggested
>>>by Luca.
>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Thu Dec 27 '12 8:49pm, Luca Maidich wrote
>>>--------------------------------------------
>>>>Dear Siddheshwar,
>>>>the only way I know for being sure that you correctly found a stationary point is to run a frequency analysis job. It is a tedious job but it has to be done.
>>>>Two considerations:
>>>>a) if you loose too much OPTTOL value your optimization could lead to non-meaningful results;
>>>>b) are you sure that what you are doing now is NOT more tedious than running optimization+frequency jobs? :)
>>>>Kind Regards
>>>>Luca
This message contains the 4 kb attachment [ Test-Sid.inp ] |