Alexander Vasyanin
avasyanin@gmail.com
I attached current output here. Unfortunately optimization process still can not reach covergence criteria even using spherical functions and with a little tweak of $MP2GRD group options suggested by Alex. I also removed precalculation and frequent recalculation of hessian, they were too expensive but ineffective.
Thanks in advance,
Alexander
On Tue Feb 10 '15 11:04pm, Thomas Pijper wrote
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>Dear Alexander,
>If case Alex' advice doesn't help with convergence, could you post the output of your calculation? That would allow us to have a better look at what the problem is.
>Enabling/disabling spherical functions will typically result in slightly different computational results. It is strongly recommended to use the type of functions (Cartesian or spherical) for which the basis was designed.
>
>
>Kind regards,
>Thom
>
>
>
>On Tue Feb 10 '15 6:41pm, Alexander Vasyanin wrote
>--------------------------------------------------
>>Thank you, Thomas, for reply.
>>New version of manual is very helpful, I didn't know. I've tried D5 option, but unfortunately it did not solve the problem yet: optimization still "oscilates" around the same geometry with minimal energy changes (less than 1E-6) but with quite large GMAX (not less than 1E-4). I'll wait for tomorrow.
>>Enabled spherical functions also increased my energy values to about 0.036 Ha. Is it ok?
>>Thanks in advance,
>>Alexander
>>I've tried to use D5 option.
>>On Mon Feb 9 '15 10:52pm, Thomas Pijper wrote
>>---------------------------------------------
>>>Dear Alexander,
>>>With the aug-cc-pVDZ basis one should enable spherical functions. These are enabled with
>>>$CONTRL D5=.T. $END
>>>See pages 68-69 of the manual for more details. Enabling spherical functions may reduce partial linear dependence in your basis and help in getting more accurate MP2 gradients.
>>>Hope this helps.
>>>
>>>
>>>Kind regards,
>>>Thom
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>On Mon Feb 9 '15 7:47pm, Alexander Vasyanin wrote
>>>-------------------------------------------------
>>>>Dear All,
>>>>I've got a problem with geometry optimization (see attached input file). DFT methods (B3LYP, PBE0) with the same input geometry converge fine, but MP2 fails to converge showing a progress like this:
>>>>$ grep 'E=' 1.dat | cat -n
>>>> 1 E= -727.7926962177 GMAX= 0.0001417 GRMS= 0.0000243
>>>> 2 E= -727.7926962929 GMAX= 0.0001120 GRMS= 0.0000170
>>>>I've tried to use symmetry (CS) to make calculation faster with IHREP=5 option, but it also didn't help to reach convergence even after 40 iterations.
>>>>Is it possible to improve convergence (may be with some option in $MP2GRD)?
>>>>Thanks in advance!
This message contains the 2969 kb attachment [ output_2.zip ] |