skills.rest
xjtulyc
xjtulycCOMMUNITY
Explore all skills by this author →
WebsiteGitHub

pyscf-quantum-chem

Compute HF, DFT, MP2, and CCSD(T) single-point energies for molecular systems.

33|6|Updated Mar 17, 2026
Search Tags:#dft#geometry optimization#quantum chemistry#pyscf#mp2#ccsd(t)#molecular orbitals
One-click install
npx skills add https://github.com/xjtulyc/awesome-rosetta-skills --skill pyscf-quantum-chem
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: pyscf-quantum-chem
Source: https://github.com/xjtulyc/awesome-rosetta-skills/tree/main/skills/02-chemistry/pyscf-quantum-chem
Command: npx skills add https://github.com/xjtulyc/awesome-rosetta-skills --skill pyscf-quantum-chem

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pyscf, numpy, scipy, matplotlib, ase.

What problem does it solve?

This Skill helps you calculate accurate quantum chemistry energies, properties, and electronic structure for molecules when you need ab initio or density functional results instead of hand-waving approximations.

Core Features & Use Cases

  • Single-point HF/DFT and post-HF methods: Run HF, DFT (e.g., B3LYP, PBE0, wB97X-D), MP2, and CCSD(T) to obtain total energies and correlated corrections.
  • Electronic structure analysis: Extract HOMO/LUMO energies and gaps plus Mulliken/Lowdin population (e.g., charges) and dipole moments.
  • Workflow support for geometry & benchmarking: Optimize geometries using PySCF forces with ASE integration, and benchmark small molecules using CCSD(T) trends.
  • Visualization outputs: Generate cube-like orbital information and frontier MO insights for interpretation of chemical behavior.

Real-world use case: optimize a small organic molecule geometry with DFT, then compute frontier orbital gaps and repeat with MP2/CCSD(T) (where feasible) to benchmark energetics.

Quick Start

Use the pyscf-quantum-chem skill to run a B3LYP/6-31G* geometry optimization followed by HOMO/LUMO and Mulliken/Lowdin charge analysis for your provided molecule coordinates.

Frequently Asked Questions about pyscf-quantum-chem

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I compute DFT and CCSD(T) single-point energies for a molecule?▼

To compute DFT and CCSD(T) single-point energies, provide valid molecular coordinates and basis set specifications. The Skill executes HF, DFT, MP2, and CCSD(T) calculations using PySCF, returning total energies and correlated corrections.

Can I run DFT geometry optimization using PySCF and ASE?▼

Yes, you can run DFT-driven geometry optimization. The Skill integrates PySCF computed forces with the ASE package to optimize molecular geometries, returning the optimized structural coordinates.

How do I extract HOMO LUMO energies and Mulliken charges from a quantum chemistry calculation?▼

Extracting HOMO LUMO energies and Mulliken charges requires running an electronic structure analysis. The Skill computes frontier orbital gaps and Mulliken Lowdin population charges using PySCF, returning derived dipole moments and orbital energies.

Do I need numpy and scipy installed to run PySCF quantum chemistry calculations?▼

Yes, numpy and scipy are required numeric dependencies to run PySCF calculations. The Skill also requires matplotlib and ase to deliver converged energies, perform geometry optimization, and generate visualization outputs.

What is the best way to benchmark small molecule energetics with MP2 and CCSD(T)?▼

The best way to benchmark small molecule energetics is to compute single-point energies across multiple methods. The Skill supports calculating HF, MP2, and CCSD(T) trends using PySCF, returning correlated energy corrections for comparison.

When should I not use CCSD(T) for my molecular system?▼

You should not use CCSD(T) for large molecular systems due to its high computational cost. The Skill notes CCSD(T) benchmarking is feasible only for small molecules, recommending DFT or MP2 for larger structural optimization workflows.

Related Skills

Explore More Education & Research Skills→
s-choungs-choung
30

ASE Skill

Generate ASE Python scripts for atomistic simulation workflows.

Community
Advanced
BioKTBioKT
1

dft-homo-lumo

Convert SMILES or names into optimized DFT geometries and HOMO/LUMO orbital data.

Official
Advanced
robotlearning123robotlearning123

seaborn

Generate statistical visualizations like scatter plots and histograms with Seaborn.

Community
Advanced
tondevreltondevrel
19

pyscf

Run ab initio quantum chemistry calculations with Hartree-Fock, DFT, MP2, and CCSD methods.

Community
Advanced