[CP2K-user] MP2 on cp2k

[Vladimir Rybkin]

Dear Medha,

the input has been changed a bit from those in the tutorial, so check the 
manual if you are using version 7.1.
For, instance METHOD RI_MP2 is to be removed from WF_CORRELATION section 
and WFC_GPW section is now a part of INTEGRALS section.

Yours,

Vladimir

среда, 20 мая 2020 г., 10:12:18 UTC+2 пользователь Medha Bhaskar написал:
>
> Hello Vladimir.
>
> Thank you for your response, Yes that is true, I am awaiting HPC access 
> from my University. I will definitely go through the link.
> Thanks once again for your help.
>
> Regards,
> Medha Bhaskar
>
> On Wednesday, May 20, 2020 at 2:18:09 AM UTC+5:30, Vladimir Rybkin wrote:
>>
>> Dear Medha Bhaskar,
>>
>> a few points:
>> 1) there is a tutorial on MP2:
>> https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:wfc
>> 2) MP2 is not a simple method for simple calculations. Almost anything 
>> you would like to do requires HPC resources, i.e. at least several hundreds 
>> of processors.
>>
>> Yours,
>>
>> Vladimir
>>
>>
>> вторник, 19 мая 2020 г., 13:40:39 UTC+2 пользователь Medha Bhaskar 
>> написал:
>>>
>>> hello everyone,
>>>
>>> I wanted to know how to run a simple MP2 calculation on cp2k for CO2, I 
>>> went through the manual and the documentation and since its a recent 
>>> addition to cp2k, I wanted some clarity. Thank you in advance
>>>
>>> Regards,
>>> Medha Bhaskar
>>>
>>
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