[CP2K-user] MP2 on cp2k

[Vladimir Rybkin]

Dear Medha,

As I said before, there's nothing specific in calculating free energies 
with MP2 as compared to other electronic structure methods. Follow the 
links to those share above and keep in mind that MP2 is expensive. 

Yours,

Vladimir



суббота, 23 мая 2020 г., 11:20:47 UTC+2 пользователь Medha Bhaskar написал:
>
> Dear Vladimir,
>
> I am currently using cp2k version 5.1, thank you so much for letting me 
> know. I will surely follow what you've told me. If possible it would be of 
> great help if you could tell me how can one calculate Gibbs Free Energy 
> using MP2?, It would be of great help. Thank you once again for your 
> response.
>
> Regards,
> Medha Bhaskar
>
>
>
> On Friday, May 22, 2020 at 7:19:14 PM UTC+5:30, Vladimir Rybkin wrote:
>>
>> 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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