Cheers!

John McKelvey

On Tue, Nov 4, 2008 at 6:18 PM, Orlin Blajiev blajiev() vub.ac.be wrote:

Sent to CCL by: Orlin Blajiev [blajiev^^vub.ac.be]
Hi again,

I would like to post again the question about how to neglect the "Maximum Displacement     0.125614     0.007200     NO" convergence option in Gaussian. I would like just to proceed to a frequency calculation.

Orlin

>
>Sent to CCL by: "Kalju Kahn" [kalju+/-chem.ucsb.edu]
>Orlin,
>
>If you loosen these criteria too much, you will have a successful
>calculation but the structure found will be too far from the true minimum.
> Being able to do a calculation is not the same thing as being able to get
>the correct result.
>
>If you really want to neglect displacement conditions, just use the
>geometry that gave the results below (or pick a geometry with the lowest
>
>Your forces are small, the PES must be very flat in the region you are in:
>large changes in the structure will cause only small change in energy.
>You may want to make sure that your structure is a minimum, not a saddle
>point or a some plateau via frequency calculation.  You should not have
>negative frequencies.   After the frequency calculation, it will not hurt
>to try Opt=ReadFC, Geom=Check; you might find a better structure quickly
>using the correct Hessian.
>
>Kalju
>
>>
>> Sent to CCL by: Orlin Blajiev [blajiev%x%vub.ac.be]
>> Hi,
>>
>> I will appreciate an advise how to relax  Maximum Displacement condition
>> (or neglect it althogether). I am already using IOP(1/7=1200).
>>
>> Maximum Force            0.000275     0.001800     YES
>>  RMS     Force            0.000063     0.001200     YES
>>  Maximum Displacement     0.125614     0.007200     NO
>>  RMS     Displacement     0.017703     0.004800     NO
>>
>>
>> Orlin
>>
>> Orlin Blajiev
>> Electrochemical and Surface Engineering (SURF)
>> Faculty of Applied Science
>> Vrije Universiteit Brussel
>> Pleinlaan 2 - 1050 Brussels - Belgium
>> tel: ++32 2 6293538 - fax: ++32 2 6293200>
>>
>>
>
>
>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>Dr. Kalju Kahn
>Department of Chemistry and Biochemistry
>UC Santa Barbara, CA 93106>
>
>
>

Orlin Blajiev
Electrochemical and Surface Engineering (SURF)
Faculty of Applied Science
Vrije Universiteit Brussel
Pleinlaan 2 - 1050 Brussels - Belgium
tel: ++32 2 6293538 - fax: ++32 2 6293200

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