PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
--- 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--- 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
Imported from the listed AgentSkill.sh category. Complete supplied package files and notices are retained. Required external tools and credentials are not installed. No bundled code was executed during import. Individual agent task behavior has not been tested.