pyscf-quantum-chemistry
PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods
它会碰到什么
扫了多少1 个文本文件，1 KB
它会碰到什么不碰外部（只输出文字）
命中总数0 处
命中统计严重 0 · 高 0 · 中 0 · 低 0
这一栏是扫描器报的事实，不是结论。命中多不等于有毒（安全工具、规则库、示例脚本本来就会包含危险写法），命中少也不等于干净。它和你手上的凭据、文件、网络有什么关系，需要你自己看。
技能内容
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
想直接用这个技能？
本站把开放许可（MIT / Apache 等）的技能按仓库打包整理到网盘，点一下转存到你自己的网盘，不用一个个从 GitHub 拉。许可未声明的技能只给原始仓库链接，不打包。
它属于哪个仓库
星标★ 1,796
本站分层T1
该仓技能数2115
原文件路径
library/specializations/domains/science/physics/skills/pyscf-quantum-chemistry/SKILL.md