Computational-chemistry-agent-skills 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.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/quantum-chemistry/dftbplus/static" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-static-c0134f && rm -rf "$T"

manifest: quantum-chemistry/dftbplus/static/SKILL.md

source content

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