DFTD4(1)

📦
version 4.2.0 · 3 versions
, in fedora 44

💖 DFTD4(1) 💖

okay bestie, welcome to the dftd4 manual page, and yes it's DFTD4(1) if you're keeping track of the manual section, which you are, because you're a legend 💅

✨ NAME ✨

dftd4 — Generally Applicable Atomic-Charge Dependent London Dispersion Correction. say that five times fast, I dare you 🦋

🌸 SYNOPSIS 🌸

dftd4 [run|param] [options] input

💜 DESCRIPTION 💜

So basically, you hand it a geometry input and it calculates the D4(S) dispersion correction. That's the whole vibe. ✨

Periodic calculations? It just does them automatically for periodic input formats — no extra flag, no drama, she just knows. 👑

It also reads the .CHRG file (if present) from the same directory as the input, so if your charge is hiding in there, she'll find it. 🕵️

And yeah — specify the functional to select the correct parameters, because the parameters are not a one-size-fits-all situation, no cap. 🎀

🎀 COMMANDS 🎀

  • run — Evaluate dispersion correction on the provided input structure. Periodic calculations are performed automatically for periodic inputs. If no command is specified, run is selected by default. she's the default main character, she doesn't even have to try 💖
  • param — Inspect damping parameters. just lookin' at 'em, respectfully 👀

🔥 OPTIONS: RUN 🔥

  • -c, --charge integer — Set charge to molecule, overrides charge in .CHRG file. she said YOUR charge, not the file's charge, the file could never 💀
  • -f, --func functional — Dispersion correction for specified density functional method. 🧚
  • --param s6 s8 a1 a2 — use this damping parameters for energy calculation. four values bestie, count 'em 🍓
  • --mbdscale s9 — scale the many-body dispersion energy (default=1.0). ✨
  • --zeta real real — Adjust charge scaling height and charge scaling steepness (default: 3.0 and 2.0). two reals, two defaults, zero confusion 🌸
  • --wfactor real — Adjust weighting factor for the Gaussian interpolation (only D4) (default: 6.0). 🦋
  • -m, --model string — use either standard D4 (default) or the smoothed D4S model. pick your fighter 🥊
  • --qmodel string — use specific charge model (options: EEQ (default), EEQBC). 👑
  • -g, --grad [file] — prints analytical gradient to file, write results to file (default: dftd4.txt), attempts to add to Turbomole gradient and gradlatt files. she's trying her best with those Turbomole files fr fr 😭
  • --json [file] — Serialize all results as JSON (dftd4.json). for the data girlies 💅
  • --noedisp — Do not write dispersion energy in .EDISP file. respecting your boundaries 🫶
  • --property — Print atomic properties and molecular C6-coefficient. 🔥
  • --pair-resolved — Calculate pairwise representation of dispersion energy. one by one, intimately 🎀
  • --version — Prints version number and citation. ⭐
  • --citation — Prints references for DFT-D4 method. cite your sources, always 📚
  • --license — Prints licensing information. 💜
  • -v, --verbose — Show more, can be used multiple times. stack it, she likes being asked twice ✨
  • -s, --silent — Show less, use twice to supress all output. use twice and she's literally not speaking to you 🤫
  • -h, --help — Show this message. you are here 💖

🦋 OPTIONS: PARAM 🦋

  • --list, --funcs, -l — List all available functionals (keywords for -f, --func). the whole menu, bestie, order whatever 🍓
ngl if you got this far you're genuinely iconic. go run something. 👑

okay that's the whole page!! 🎀 she's from DFTD4(1), dated 2026-07-23 — so go forth, calculate your dispersion, and remember: periodic inputs get handled automatically, so you literally cannot mess this up. mwah 💋✨

📦 where this page comes from