Static

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dftbplus/static

Prepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices. Use when the user needs total-energy/electronic single-point evaluation.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill static

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its file declares

Copied from the file, not written here

The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.2 KB, 176 tokens by cl100k_base, as published. Nobody here has run it

DFTB+ Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

geometry input
dftb_in.hsd for static SCC/non-SCC run
output/restart naming policy

It should not submit or execute jobs.

Must provide

structure input
SK parameter set choice
SCC policy (SCC/non-SCC) and convergence settings
k-point policy for periodic systems

Usually should be explicit

charge/spin setup when relevant
mixer/max-iteration/tolerance settings
dispersion/third-order corrections when relevant

Expected output

static-task input/script layout
settings summary and assumptions
unresolved choices for confirmation
handoff note to dpdisp-submit if execution is requested

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.