pyscf-quantum-chemistry

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PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods

General

What this skill does


# 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

Files: 1

Size: 1.0 KB

Complexity: 8/100

Category: General

Source: https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry

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