Jonathan E. Moussa

I will switch that output from stderr to stdout, but I doubt that will fix this issue. If you have MOPAC compiling, it might help me to debug the problem...

Jimmy Stewart noted seeing this in tests in the past where he adjusted the molecular geometry in some continuous manner that he did not recall or record in detail. The...

For anyone trying to use `antechamber` with MOPAC, there is another problem with the MOPAC input files that it generates besides the presence of the obsolete `ANALYT` keyword. The input...

I wasn't clear on who was taking initiative on the discussion implied by the "ready for discussion" radio button in the PR and/or how long you were going to be...

While I will eventually request that documentation be provided with the submission of new features in MOPAC, I don't yet have an appropriate place to put such documentation. Ideally, it...

Can you explain the API recommendations regarding `GEO-OK` and `NOSYM`? I assume that certain observed behaviors led to these recommendations, and I would like to understand that better, especially for...

As per Nigel's suggestion, there are several other tools for both constructing rotamers and guiding their selection. Since this discussion was last active, I also noticed that `xtb` has a...

The relevant reference for CREST's anharmonic corrections appears to be [[https://doi.org/10.1039/D1SC00621E](https://doi.org/10.1039/D1SC00621E)]. It uses a model that regularizes the free-energy divergences from low-frequency modes by approximating them as coming from rigid...

I'm sorry about the very extended delay, but I've finally finished [a first draft of a diskless/stateless MOPAC API](#203) that was inspired by this PR. Once testing is complete, I...

Unfortunately, I lost track of this issue last year (got sick & took a long vacation right after), and I'm trying to clean up the list of issues right now....