That's Just Not Right

The University happens to have two computational chemistry programs: "the-program-that-shall-not-be-named" (TPTSNBN) and "that-other-program" (TOP). The former actually gets used in all sorts of applications (e.g. research), whereas the latter is more of a teaching tool than anything else.

Well, you know how I had a recalcitrant molecule that won't do anything in TPTSNBN? It ran (sort of) in TOP! Of course, I had to do so much massaging and random crap that the numbers don't mean anything, but at least the calculations that worked ran quickly, and those that didn't were relatively honest: they ran or they didn't, and a popup message will tell me so within the first minute (rather than, oh, after 20 hours).*

Sigh. I've badgered multiple professors about my convergence problems (they haven't gotten around to looking at it yet), but I can hardly expect a professor to swoop down and save me every time.

Still, it's outright amazing that TOP ran anything like my molecule at all; usually we just feed TOP small organics like benzene or suchlike.

*"Best" message from TPTSNBN ever: "Kill the batch, now!"