quantum-chem-skills

PySCF (Python-based Simulations of Chemistry Framework) — modular pure-Python quantum chemistry library. Supports HF, DFT, MP2, CCSD, CCSD(T), CASSCF, TDDFT, geometry optimization, PES scanning, and spectroscopy. Based on pyscf.org documentation.

Gaussian 16 quantum chemistry software. Electronic structure calculations, geometry optimization, frequency analysis, TDDFT excited states, and more. Based on official Gaussian.com documentation.

RDKit molecular analysis and visualization. Use for molecular conformer generation, force field optimization, charge calculation, molecular descriptors, and non-covalent interaction analysis.

Run xTB (GFN-FF / GFN2-xTB) molecular dynamics for organic molecular clusters (e.g., anthracene/benzene), starting from random packed geometries; then generate animated GIFs (full trajectory, COM view, local clustered subset, bond-emphasized). Use when asked to simulate many-molecule stacking/aggregation dynamics, low-temperature “freezing/condensation” behavior, or to visualize xTB MD trajectories as animations.

Publication-quality molecular graphics. Render molecular structures as SVG, PNG, PDF, and animated GIF from XYZ, mol/SDF, MOL2, PDB, SMILES, CIF, cube files, or quantum chemistry output.

Sample monomers and multi-molecule complexes from Gaussian ONIOM or XYZ files. Extract all monomers, then sample dimers/trimers/tetramers/pentamers using distance-sorted nearest neighbors.

Multiwfn 波函数分析工具。支持轨道分析、光谱绘制、拓扑分析等。

Complete workflow for molecular orbital analysis using PySCF, Multiwfn, and PyMOL