Hope

The optimization of my troublesome open-shelled system is well underway, with the use of DFT and some tweaks. It looks like it might even converge!

Now that I said that, I probably just jinxed it. But it's exciting to see the log file! So close! *Bounces impatiently*

Step 2, assuming step 1 converged: tighten convergence criteria
Step 3, assuming step 2 converged: frequency calculation (for thermochemical data and to check minimality)
Step 4 and beyond is relatively trivial: data-crunching

Shoutout: THANK YOU professors for making awesome suggestions. And one professor for actually running calculations. As usual, I'll give them professors all a hug except that'll just freak them (and me) out, so I shouldn't do that*. But thanks.

*This is one reason why I give out candy to professors. They don't always know it's me, though.

[Edited]
Yep, the calculation is now officially jinxed. The energy is oscillating. Curses! (It's getting uncomfortably close to midnight, too...)

Postscript:
(Regarding the optimization of the hexaaquairon complexes, particular the +3 one)
Prof: It was a sextet, right? If it isn't you just optimized an excited state.
Me: ummmm I think so... *dubiously* (turns out it wasn't, fuck**!)

Yea ok I had a pre-med moment and thought the hexaaquairon complexes were low spin. That wasted 11 hours of calculation time *hangs head in shame*. (And they converged so nicely too!)

**A side effect of working at places where every other coworker swears. Alot. Sorry. Tangentially, for some reason I find it funny when professors swear by accident.