MP2 on cp2k

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Medha Bhaskar

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May 19, 2020, 7:40:39 AM5/19/20
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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

Nikhil Maroli

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May 19, 2020, 8:00:08 AM5/19/20
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What was the problem you were having?

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Medha Bhaskar

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May 19, 2020, 8:06:05 AM5/19/20
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I wanted to know how to structure an MP2 code for CP2K as I am new to the platform. It would be of great help if you could send me a sample file of MP2 or just tell me how to structure it.Thanks for your reply. 


On Tuesday, May 19, 2020 at 5:30:08 PM UTC+5:30, Nikhil Maroli wrote:
What was the problem you were having?

On Tue, 19 May 2020, 17:10 Medha Bhaskar, <bcme...@gmail.com> wrote:
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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Nikhil Maroli

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May 19, 2020, 3:44:28 PM5/19/20
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In tutorial you can see the sample file. Change parameters for mp2

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Vladimir Rybkin

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May 19, 2020, 4:48:09 PM5/19/20
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Dear Medha Bhaskar,

a few points:
1) there is a tutorial on MP2:
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:

Medha Bhaskar

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May 20, 2020, 4:08:53 AM5/20/20
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Yes sure will do the same. Can you help me in letting me know what parameters are to be changed?, also I have an MP2 file with me and wanted to know if its structured properly, as I am waiting for access of HPC. Thank you for your reply.


On Wednesday, May 20, 2020 at 1:14:28 AM UTC+5:30, Nikhil Maroli wrote:
In tutorial you can see the sample file. Change parameters for mp2

On Tue, 19 May 2020, 17:36 Medha Bhaskar, <bcme...@gmail.com> wrote:
I wanted to know how to structure an MP2 code for CP2K as I am new to the platform. It would be of great help if you could send me a sample file of MP2 or just tell me how to structure it.Thanks for your reply. 

On Tuesday, May 19, 2020 at 5:30:08 PM UTC+5:30, Nikhil Maroli wrote:
What was the problem you were having?

On Tue, 19 May 2020, 17:10 Medha Bhaskar, <bcme...@gmail.com> wrote:
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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To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b59a22f7-87e2-49c6-a38a-6edc1491557b%40googlegroups.com.

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Medha Bhaskar

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May 20, 2020, 4:09:23 AM5/20/20
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On Wednesday, May 20, 2020 at 1:14:28 AM UTC+5:30, Nikhil Maroli wrote:
In tutorial you can see the sample file. Change parameters for mp2

On Tue, 19 May 2020, 17:36 Medha Bhaskar, <bcme...@gmail.com> wrote:
I wanted to know how to structure an MP2 code for CP2K as I am new to the platform. It would be of great help if you could send me a sample file of MP2 or just tell me how to structure it.Thanks for your reply. 

On Tuesday, May 19, 2020 at 5:30:08 PM UTC+5:30, Nikhil Maroli wrote:
What was the problem you were having?

On Tue, 19 May 2020, 17:10 Medha Bhaskar, <bcme...@gmail.com> wrote:
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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To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b59a22f7-87e2-49c6-a38a-6edc1491557b%40googlegroups.com.

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CO2_P3.inp

Medha Bhaskar

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May 20, 2020, 4:12:18 AM5/20/20
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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

Nikhil Maroli

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May 20, 2020, 11:44:24 AM5/20/20
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What you don't understand from this manual?
 
Before submitting to HPC, test it to a small PC for errors.

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Regards,
Nikhil Maroli

Vladimir Rybkin

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May 22, 2020, 9:49:14 AM5/22/20
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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:

Medha Bhaskar

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May 23, 2020, 5:17:47 AM5/23/20
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I tried to run the benzene dimer code given on the website to test MP2, as I know now that MP2 will require a HPC cluster to run, I was getting the error of Segmentation fault(core dumped) error. I am now waiting to obtain access for the clusters at my University, then I can know if theres anything wrong in the code I have written. Could you send me a sample output file of an MP2 code?, I just want to know how the output looks for it. Thank you

Regards,
Medha Bhaskar
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Nikhil Maroli

Medha Bhaskar

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May 23, 2020, 5:20:47 AM5/23/20
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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

Vladimir Rybkin

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May 25, 2020, 6:13:05 AM5/25/20
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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:
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