Author Topic: Irreproducible Partial Charges uing Qeq method  (Read 50 times)

AHF

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Irreproducible Partial Charges uing Qeq method
« on: June 03, 2021, 10:35:53 AM »
Hello RASPA community,

I am trying to reproduce partial charges of BEA zeolite using the Qeq method. My reference is Table 2 of the following paper by Wolffisa et al:  https://www.sciencedirect.com/science/article/abs/pii/S1387181118305614

In this paper, they have used Qeq method as implemented in GULP, although I am using RASPA for this purpose. I am using the exact same structure, however I still get results that are very different from what is reported in this paper. I have also tested different oxidation states but still no success.

I was wondering if there is any other parameters to tune in RASPA in order to reproduce the above partial charges? Could the observed discrepancy be simply due to different implementation of Qeq method in GULP and RASPA?

Any help will be greatly appreciated.
Best regards,
AHF
 

David Dubbeldam

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Re: Irreproducible Partial Charges uing Qeq method
« Reply #1 on: June 08, 2021, 02:39:04 PM »
Yes, all Qeq are differently implemented. The code in RASPA is based on the method of Wilmer and Snurr.
https://pubs.acs.org/doi/10.1021/jz3008485