mocube(1)

💖 NAME 💖

okay so this is the mocube(1) manual page, and bestie, mocube produces a .cub file for viewing MO's ✨ that's it, that's the whole job, and it does it gorgeously 💅

🎀 DESCRIPTION 🎀

So here's the tea 🫖 — mocube generates a Gaussian-compatible .cub file, and inside that file are the values of molecular orbitals determined at grid points. Like, actual numbers at actual points in space. Iconic behaviour, no cap 💜

The programs you can use to view those MO's include GaussView and Molekel — so go ahead and open your lil cube in either of those and feast your eyes 👑

🚨 lowkey important caveat: currently, mocube works only for alpha molecular orbitals. That's it. Alpha only. Don't come for me about beta, it's just not happening rn 😭

And here are the three variables you can set, they're literally the whole personality of this program:

• CUBEMOS = array of integers — this specifies the molecular orbitals to be included in the cubfile 🧚 the orbitals are in QT order — occupied by irrep, then unoccupied by irrep. By default, the HOMO and the LUMO are included (yes bestie, the two main characters get the spotlight by default, main character energy fr fr 👑)
• CUBFILE = string — the name of the output cube file 🌸 the default is "mos.cub". cute, sensible, we love her.
• NGRID = integer — the number of grid points along each dimension of a rectangular solid 🦋 the default is 80 (so that's an 80x80x80 grid points situation, she's dense, she's thorough). Other suggested values are 60 for a coarser grid and 100 for a finer grid. pick your fighter 💅

okay that's the whole page, you're basically a mocube expert now, go off 💖 and just so we're keeping it 100 — this was the mocube(1) page, dated Nov 2002, and yes she's an elder but she still ate and left no crumbs 🌈 mwah, bye bestie 🫶✨