[CP2K-user] [CP2K:13346] Re: MP2 on cp2k

[Nikhil Maroli]

What you don't understand from this manual?
https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/MP2.html
https://www.cp2k.org/exercises:2015_pitt:mp2

Before submitting to HPC, test it to a small PC for errors.

On Wed, May 20, 2020 at 1:42 PM Medha Bhaskar <bcme... at gmail.com> wrote:

> 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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-- 
Regards,
Nikhil Maroli
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