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

gaussian_chk_to_fchk

Convert Gaussian chk checkpoint files to fchk wavefunction text files using formchk.

539|171|Updated May 3, 2018
Search Tags:#file conversion#computational chemistry#wavefunction#Gaussian#fchk#chk#formchk
One-click install
npx skills add https://github.com/cas-bigdatalab/piflow --skill gaussian-chk-to-fchk
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: gaussian_chk_to_fchk
Source: https://github.com/cas-bigdatalab/piflow/tree/main/workspace/skills/gaussian_chk_to_fchk
Command: npx skills add https://github.com/cas-bigdatalab/piflow --skill gaussian-chk-to-fchk

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

Gaussian quantum chemistry calculations produce binary chk checkpoint files that cannot be read directly by many analysis tools. This Skill converts them into human-readable fchk formatted checkpoint files containing wavefunction data, and packages the results into a zip archive.

Core Features & Use Cases

  • chk to fchk Conversion: Invokes the Gaussian formchk utility to transform binary checkpoint files into formatted wavefunction text files.
  • Cross-Platform Support: Works on both Windows and Linux, automatically locating the formchk executable via environment variables or default installation paths.
  • Packaged Output: Bundles the fchk file and any error logs into a compressed zip archive for easy download and archival.
  • Use Case: After running a Gaussian 16 geometry optimization, convert the resulting chk file to fchk format so the wavefunction data can be loaded into visualization or post-analysis software.

Quick Start

Convert my Gaussian checkpoint file acetic.chk into an fchk file and package the output into a zip archive.

Frequently Asked Questions about gaussian_chk_to_fchk

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

FAQPage Schema
How do I convert a Gaussian chk file to fchk format?▼

Run the formchk utility from your Gaussian installation with the chk file as input and the desired fchk path as output. This Skill wraps that command in a Python script that also packages the result into a zip archive.

What is the difference between Gaussian chk and fchk files?▼

A chk file is a binary checkpoint file produced by Gaussian calculations, while an fchk file is its formatted text equivalent containing wavefunction, basis set, and molecular orbital data readable by other analysis programs.

Does the chk to fchk conversion work on Windows and Linux?▼

Yes, the script supports both platforms. On Windows it locates formchk.exe via the g16root environment variable or common install paths, and on Linux it reads g16root and GAUSS_EXEDIR from the bash environment.

Why does formchk fail with a not found error?▼

The error occurs when Gaussian 16 is not installed or its environment variables are not configured. Set g16root on Windows or ensure g16root and GAUSS_EXEDIR are defined in ~/.bashrc on Linux before running the conversion.

What Gaussian version is required for chk to fchk conversion?▼

The Skill requires Gaussian 16, as it searches for the formchk executable within g16 installation directories. Python 3.x is also needed to run the conversion wrapper script.

Related Skills

Explore More Education & Research Skills→
SciMate-AISciMate-AI
1

hpc-gaussian

Automate Gaussian input generation, validation, and restart-safe execution for quantum chemistry jobs.

Official
Advanced
xjtulycxjtulyc
33

pyscf-quantum-chem

Compute HF, DFT, MP2, and CCSD(T) single-point energies for molecular systems.

Community
Advanced
Hello-QMHello-QM
181

gaussian

Automate Gaussian quantum chemistry calculation setup, execution, and output management.

Community
Advanced
jinzhezenggroupjinzhezenggroup
124

gjf-flux

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

Official
Advanced