detcasman(1)

🌸 detcasman — the DETCI / CASSCF glow-up manager 💅

okay bestie, welcome to detcasman(1), the manual page for the little program with main character energy ✨

👑 NAME

detcasman — Determinant Configuration Interaction / Complete Active Space Self-Consistent-Field Program Manager 🧚

💖 DESCRIPTION

so here's the vibe: detcasman is the one running the orbital optimization in a complete-active-space self-consistent field (CASSCF) procedure. she's honestly a very simple program, no cap — she just runs the integral transformation, CI calculation, Lagrangian, and orbital rotation modules that work with the DETCI program. she's the group chat organizer of the quantum chem squad 🫶

but the way that the real work of orbital optimization gets done?? that's all detcas. detcasman is the manager, detcas is the one actually doing the lifting 🔥

🎀 FILES REQUIRED

• input.dat — Input file

🦋 FILES UPDATED

• output.dat — Output file

✨ INPUT FORMAT ✨

like, here's how you talk to her:

• NCASITER = integer — how many orbital optimization iterations you want carried out. the driver dips out once this many iterations are done, or earlier if convergence already hit (she's efficient like that 💅). the default value is 30. for setting the convergence criteria, go check the man pages for DETCI and DETCAS, iykyk.
• SCALE_CONV = double — the scale factor used to determine the CI convergence from the previous iteration's orbital convergence. how it works: we take the smaller of the scaled and unscaled orbital gradients, then multiply this by the scale factor to determine the CI vector convergence. the default is 0.01.

🫶 tiny reminder that this page is detcasman(1), written back on 8 Oct, 1998 — vintage, iconic, still slaying. mwah 💋 ✨

detcasman(1) — periodt. 💜