Assemble and extract Gaussian .gjf input file sections (directives, route, title, molecule blocks, appendices) and build single- or multi-step Link1 jobs from modular component files. USE WHEN needed for generating, refactoring, templating, or scripting Gaussian job files.
At a glance
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/quantum-chemistry/gjf-flux ~/.claude/skills/gjf-flux
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
Also in jinzhezenggroup/computational-chemistry-agent-skills
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