skills.rest
cas-bigdatalab
cas-bigdatalabOFFICIAL
Explore all skills by this author →
WebsiteGitHub

gjf_editor

Creates and edits Gaussian input files with Link 0 directives, route keywords, and charge settings.

539|171|Updated May 3, 2018
Search Tags:#checkpoint#computational chemistry#quantum chemistry#gjf#Gaussian#route keywords#input file
One-click install
npx skills add https://github.com/cas-bigdatalab/piflow --skill gjf-editor
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: gjf_editor
Source: https://github.com/cas-bigdatalab/piflow/tree/main/workspace/skills/gjf_editor
Command: npx skills add https://github.com/cas-bigdatalab/piflow --skill gjf-editor

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

Preparing Gaussian input files (.gjf) requires manually assembling Link 0 directives, route keywords, charge and multiplicity lines, and coordinate sections, which is error-prone when converting raw coordinate files or setting up restart calculations.

Core Features & Use Cases

  • Parameter Injection: Adds Link 0 directives (%chk, %oldchk, %nprocshared, %mem), route keywords, charge, and multiplicity to existing gjf files generated by tools like OpenBabel.
  • Restart Support: Inserts %oldchk directives for restart or single-point calculations that read geometry and wavefunction guesses from previous runs.
  • From-Scratch Creation: Generates a new gjf template containing all parameter sections when no input file is provided.
  • Use Case: A computational chemist converts a molecular structure with OpenBabel, then uses this Skill to produce a complete B3LYP/6-31G(d) optimization input file with 16 cores and 8GB memory settings.

Quick Start

Ask the agent to create a Gaussian input file named acetic_opt.gjf with checkpoint acetic_opt.chk, keywords B3LYP/6-31G(d) opt freq, 16 cores, and 8GB memory from your coordinate file.

Frequently Asked Questions about gjf_editor

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I create a Gaussian input file from scratch?▼

Run the script with only --output_path, --chk, and --keywords, omitting --input_path. It generates a gjf template containing Link 0 directives, the route line, title, and charge/multiplicity, but you must add molecular coordinates manually afterward.

How do I set up a Gaussian restart calculation with oldchk?▼

Pass the previous checkpoint file via --oldchk along with a new --chk name and keywords such as geom=allcheck guess=read. The script writes a %oldchk directive before %chk so Gaussian reads geometry and wavefunction data from the earlier run.

Can I edit an existing gjf file generated by OpenBabel?▼

Yes, provide the OpenBabel-generated file via --input_path. The script parses its route line, charge/multiplicity line, and coordinate block, then rewrites the file with your specified Link 0 directives, keywords, and resource settings while preserving coordinates.

What happens if the input gjf file has no route line?▼

The script raises an error and exits with a JSON failure message stating that no Gaussian route line starting with '#' was found. The input file must contain a valid route section and a charge/multiplicity line to be edited.

Does the keywords parameter need the leading #p prefix?▼

No, the prefix is optional. If the keywords string does not start with '#', the script automatically prepends '#p ' to form a valid Gaussian route line; strings already starting with '#' are used as-is.

Related Skills

Explore More Education & Research Skills→
InternScienceInternScience
52

chemical-file-converter

Convert chemical file formats with RDKit or Open Babel.

Official
Intermediate
jinzhezenggroupjinzhezenggroup
124

gjf-flux

Assemble and extract Gaussian .gjf job files from modular blocks.

Official
Advanced
learningmatter-mitlearningmatter-mit
144

chem-dft-orca-optimization

Perform DFT geometry optimization on molecular structures using ORCA.

Official
Intermediate
HKUDSHKUDS
46.8k

cli-anything-inkscape

Manipulate SVG documents via command-line commands with Inkscape compatibility.

Official
Intermediate