pyscf

Run ab initio quantum chemistry calculations with Hartree-Fock, DFT, MP2, and CCSD methods.

19|2|Updated Jan 31, 2026

Search Tags:#computational chemistry #quantum chemistry #molecular modeling #ab initio #electronic structure #pyscf

Ready to run

npx skills add https://github.com/tondevrel/scientific-agent-skills --skill pyscf

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: pyscf
Source: https://github.com/tondevrel/scientific-agent-skills/tree/main/skills/pyscf
Command: npx skills add https://github.com/tondevrel/scientific-agent-skills --skill pyscf

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) and references (resource) and assets (resource) components.

What problem does it solve?

This Skill provides a comprehensive framework for performing ab initio quantum chemistry calculations, enabling detailed analysis of molecular electronic structure and properties.

Core Features & Use Cases

Electronic Structure Calculations: Run Hartree-Fock, DFT, MP2, CCSD, and other advanced methods.
Geometry Optimization: Find stable molecular geometries and transition states.
Property Prediction: Calculate dipole moments, NMR shifts, IR spectra, and more.
Use Case: A researcher needs to calculate the binding energy of a new drug candidate to its target protein. This Skill can be used to perform high-accuracy electronic structure calculations on the drug molecule to predict its properties.

Quick Start

Use the pyscf skill to calculate the RHF energy of water using the 6-31g basis set.

Frequently Asked Questions about pyscf

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

FAQPage Schema

How do I perform ab initio quantum chemistry calculations for molecular electronic structure analysis?▼

Ab initio quantum chemistry calculations analyze molecular electronic structure by running methods like Hartree-Fock, DFT, MP2, and CCSD. This Skill provides a Python framework to execute these computations and predict molecular properties directly.

Can I calculate NMR shifts and IR spectra using density functional theory?▼

Density functional theory supports property prediction including NMR shifts and IR spectra. This Skill integrates thermochemistry and molecular property calculations, enabling you to compute these spectral characteristics alongside electronic structure analysis.

What is the best way to find stable molecular geometries and transition states for drug candidates?▼

Geometry optimization finds stable molecular geometries and transition states by minimizing molecular energy. This Skill performs high-accuracy electronic structure calculations on molecules like drug candidates to predict binding energies and stable conformations.

Does this framework support periodic systems and advanced methods like Coupled Cluster?▼

Periodic systems and advanced methods like CCSD are supported for electronic structure calculations. The framework handles Hartree-Fock, DFT, MP2, and CCSD computations, extending ab initio quantum chemistry to both molecular and periodic systems.

How do I calculate the RHF energy of a water molecule with a specific basis set?▼

Calculate RHF energy by defining the water molecule and applying a basis set like 6-31g. This Skill executes Restricted Hartree-Fock computations to determine the molecular electronic structure and total energy output.