Positive muons, examples

[Physfock]

I am seeking guidance on how to incorporate positive muons into my molecule. I have already done this, but could not add the corresponding basis set (there are no such basis in libraries). Despite reviewing the tutorial, I have been unable to identify a relevant example. Additionally, I would appreciate if you could provide some references on the fundamental principles of basis set construction.

[fsmoncadaa]

You can add custom basis sets in the Input, like in this file (here is for a negative muon) https://github.com/efposadac/openLOWDIN/blob/master/test/HemuH-CUSTOM_BASIS.lowdin

Also you can add your custom basis set files in lib/basis/ and copy them to the working directory with make install

To generate basis, you can start by using a large even-tempered basis set, like the 14s14p14d in https://doi.org/10.1063/5.0077179 this will give results very close to the basis set limit. If you want a more computationally efficient approach, you can start from a small basis set, like the 1s1p1d of https://doi.org/10.1016/S0009-2614(02)00881-3 and then add functions until the energy of some test molecule converges

I hope this helps