ReddRadar
Agent skill
pyscf-quantum-chemistry
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry
Metadata
Additional technical details for this skill
- phase
- 6
- domain
- science
- category
- quantum-mechanics
- specialization
- physics
SKILL.md
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
- System Setup: Define molecular geometry and basis set
- Mean-Field: Run Hartree-Fock calculations
- Correlation: Apply post-HF methods for correlation
- Multireference: Use CASSCF for strongly correlated systems
- Advanced: Include relativistic effects when needed
Tools/Libraries
- PySCF
- Block2
- libcint
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