---
name: pyscf-quantum-chemistry-0ebd77cb3c2c
description: PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
allowed-tools:
  - Bash
  - Read
  - Write
  - Edit
  - Glob
  - Grep
metadata:
  specialization: physics
  domain: science
  category: quantum-mechanics
  phase: 6
graph:
  domains: [domain:physics]
  skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis]
  workflows: [workflow:experiment-design, workflow:peer-review-cycle]
  roles: [role:computational-scientist, role:research-engineer]
---

# PySCF Quantum Chemistry

## Purpose

Provides expert guidance on PySCF quantum chemistry calculations, including post-Hartree-Fock methods and multireference approaches.

## Capabilities

- Hartree-Fock and post-HF methods
- Coupled cluster (CCSD, CCSD(T))
- CASSCF/CASPT2 multireference
- Periodic boundary conditions
- Relativistic corrections
- DMRG integration

## Usage Guidelines

1. **System Setup**: Define molecular geometry and basis set
2. **Mean-Field**: Run Hartree-Fock calculations
3. **Correlation**: Apply post-HF methods for correlation
4. **Multireference**: Use CASSCF for strongly correlated systems
5. **Advanced**: Include relativistic effects when needed

## Tools/Libraries

- PySCF
- Block2
- libcint


---
Source attribution: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry/SKILL.md
License: MIT
License information: https://opensource.org/license/mit
Original upstream instructions; downloaded from Mega AI Hub.

## Upstream license notice

# MIT License

Copyright (c) 2025 A5C AI

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.



# Mega AI Hub resource metadata

Creator / publisher: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry/SKILL.md
Attribution basis: Source repository record

Fields of work: Data & Analytics, Development & Engineering, Education & Research
Roles: Data Scientist, ML / AI Engineer, Researcher
Specialties: Specialty not specified
Tools: Pyscf
Country applicability: Country not specified
Classification basis: Source catalog labels
Instruction SHA-256: b85220a21a5ea5ed32851297bfda7037d87a8ebf1960ac258f4157ff7d61174b