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multiwfn_skill

Extract HOMO/LUMO energies, atomic charges, and molecular surface properties from Gaussian wavefunction files using Multiwfn.

539|171|Updated May 3, 2018
Search Tags:#computational chemistry#population analysis#Gaussian#multiwfn#molecular surface#wavefunction analysis#homo lumo
One-click install
npx skills add https://github.com/cas-bigdatalab/piflow --skill multiwfn-skill
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: multiwfn_skill
Source: https://github.com/cas-bigdatalab/piflow/tree/main/workspace/skills/multiwfn_skill
Command: npx skills add https://github.com/cas-bigdatalab/piflow --skill multiwfn-skill

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

Analyzing Gaussian-generated wavefunction files (.fchk, .wfn, .wfx) requires manually driving the interactive Multiwfn program and parsing its verbose text output. This Skill automates the entire workflow: it runs Multiwfn with a scripted command sequence and parses the resulting log into a structured JSON summary containing orbital energies, population analysis, and surface analysis data.

Core Features & Use Cases

  • Orbital Energy Extraction: Automatically parses HOMO, LUMO, and HOMO-LUMO gap energies in a.u., eV, and kJ/mol from Multiwfn output logs.
  • Population & Charge Analysis: Extracts Mulliken, Hirshfeld, and ADCH atomic charge models into structured JSON.
  • Molecular Surface Analysis: Captures volume, surface area, extrema, averages, variance, and per-atom surface contributions from quantitative molecular surface analysis.
  • Use Case: A computational chemist runs a Gaussian geometry optimization on acetic acid, then uses this Skill to feed the resulting .fchk file through Multiwfn and immediately obtain a summary.json with the HOMO-LUMO gap, Hirshfeld charges, and electrostatic potential surface statistics.

Quick Start

Ask the agent to analyze your Gaussian .fchk file with Multiwfn and extract the HOMO/LUMO energies, atomic charges, and molecular surface properties into a summary report.

Frequently Asked Questions about multiwfn_skill

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

FAQPage Schema
How do I extract HOMO-LUMO gap from a Gaussian fchk file?▼

Run Multiwfn on the .fchk file with an orbital analysis command sequence, then parse the output log for HOMO and LUMO orbital energies. This Skill automates both steps and reports the gap in a.u., eV, and kJ/mol in summary.json.

How to run Multiwfn in batch mode without interactive input?▼

Pass the Multiwfn command sequence as a multi-line string via the other_param parameter. The script pipes these commands into the Multiwfn_noGUI executable through a heredoc, so no interactive session is needed.

What charge models does Multiwfn population analysis support?▼

The parser extracts Mulliken, Hirshfeld, and ADCH (atomic dipole corrected) charge models from the Multiwfn output log. Each model's per-atom charges are stored as structured entries under populationAnalysis in summary.json.

Does Multiwfn wavefunction analysis work on Windows or macOS?▼

This Skill currently supports Linux only. It locates the Multiwfn_noGUI binary via the MULTIWFN_ROOT environment variable or standard Linux installation paths such as $HOME/Multiwfn_3.8_dev_bin_Linux_noGUI.

Why does Multiwfn analysis fail with output file not created?▼

This error occurs when the Multiwfn executable is missing, the input file path is invalid, or the command sequence is malformed. Verify MULTIWFN_ROOT is set, the .fchk file exists, and check stderr.log inside the output zip for details.

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