PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
name pyscf-quantum-chemistry 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} 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