Inquiry on Extending Sigma Profile Range and Calculating Ionic States

[nakamori-1]

Hello,

I'm working with the cCOSMO module and would like to extend the sigma profile range to enable the calculation of ionic states, particularly anions. However, with the current settings, I'm unable to successfully perform these calculations.

Could you provide guidance on how to extend the range and enable ionic state calculations? Are there any additional settings or modifications required to calculate ionic states like anions?

Thank you.

[ianhbell]

It is technically possibly to modify the code to allow for other charge density ranges, but such a change would touch a lot of the code because the sizes of the arrays are hard-coded in a number of places. I think it would be fine to make them dynamic almost everywhere, so in principle I don't see a reason why, with a bit of work, it wouldn't be possible to expand the range. Unfortunately I am not in a position to do that work currently, but would be happy to review a pull request.

[nakamori-1]

Thank you very much for your response and insights. I’m still quite new to programming and trying to better understand how the cCOSMO module is structured. To clarify my next steps, could you kindly confirm whether the sigma profile range settings are defined within the cCOSMO.cp39-win_amd64.pyd file? I'm not sure if modifications to this compiled file are necessary or if they can be done within the accessible parts of the code. I greatly appreciate your guidance and any advice you can provide. I’ll do my best to contribute based on your suggestions. Thank you again for your time and support.

[ianhbell]

Basically I would search the code for all instances of the number 51, that is the defined dimension of the sigma profile, and that would be a good starting point for looking for where changes would be required.