II.
LibrarySkill overview
Reference · livelib-skill:physics--pyscf-quantum-chemistry
pyscf-quantum-chemistry overview
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
Attributes
displayName
pyscf-quantum-chemistry
description
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
libraryPath
library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry/SKILL.md
specialization
physics
contentSummary
# 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
Outgoing edges
lib_applies_to_domain1
- domain:physics·DomainPhysics
lib_belongs_to_specialization1
- specialization:physics·SpecializationPhysics
lib_implements_workflow2
- workflow:experiment-design·WorkflowExperiment Design
- workflow:peer-review-cycle·WorkflowPeer Review Cycle
lib_involves_role2
- role:computational-scientist·RoleComputational Scientist
- role:research-engineer·RoleResearch Engineer
lib_requires_skill_area3
- skill-area:physics-simulation·SkillAreaPhysics Simulation
- skill-area:mathematical-reasoning·SkillAreaMathematical Reasoning
- skill-area:statistical-analysis·SkillAreaStatistical Analysis
Incoming edges
None.