How to obtain effective polarizability from MBX software?

[Chongbin Wang]

Dear MBX users and developers:

I want to calculate vibrational spectroscopy using MBX software. I have already known how to get total dipoles and molecular dipoles from header file system.h. ( call function System::GetMoleculeDipoles and function System::GetDipoles) However, I am not sure how to get effective polarizability. Is there any useful function in system.h?

If there is not any useful function to calculate effective polarizability. Maybe I have to add external electric field and using induced dipole to calculate effective polarizability using finite difference.

Thank you for all your reples!

[Richa Rashmi]

Dear Chongbin,

We are working on a public version of our software that calculates polarizabilities and vibrational spectra, but it is not yet ready for release. In the meantime, we would be happy to share our internal code with you. It might be easier to explain how the code works over a Zoom meeting. Please let us know if that would be helpful for you.

Best regards,
The MBX Team

[Chongbin Wang]

Dear Richa,

Thank you for your reply and selfless help. I will be very happy if you would like to share your internal version with me. Does the new version have the similar code structure as previous versions? If so, I think I can deal with it by myself and there is no need to bother you. By the way, how can I get the internal version? Will you release it on a branch of github repository?

Best wishes,

Chongbin Wang

[Richa Rashmi]

Dear Chongbin,

The software used to calculate vibrational spectra is separate from MBX and unfortunately is not well documented yet. It might be easier to walk you through how the code works over a Zoom call. Let me know if you would like us to directly send you the code to the email address you have used for this message.

Best regards,

The MBX Team

[Chongbin Wang]

Dear Richa and MBX team:

Thank you for your reply! I think I should have a discussion with my co-workers and I will give a reply as soon as possible. 

Best wishes,

Chongbin Wang

[Chongbin Wang]

Dear Richa and MBX team:

I will be very happy if you would like to share your internal code with me. If you have enough time, I think we can have a Zoom call to discuss how the code works. You can send the code to my gmail box. I live in GMT+8 zone but please feel free to book the zoom call at any time (maybe except for Sunday).

I still have some question about MXB:

1. How does the internal version calculates effective polarizability? Is it a complete mb-pol PES or just a plugin for MBX?

2. Is the internal version based on mb-pol2016 or mp-pol2023?

3. I notice there are two files named perturb.h and perturb.cpp under the directory $MBX_HOME/plugins/i-pi/src/utils/. After reading the code, I find that the codes can calculate effective polarizability and relative derivatives. I am not sure if the codes can be used for MBX. 

Thank you for your selfless help!

Best wishes,

Chongbin Wang