pyscf-interface

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PySCF quantum chemistry interface for classical electronic structure calculations

General

What this skill does


# PySCF Interface

## Purpose

Provides expert guidance on PySCF quantum chemistry calculations for generating molecular data needed in quantum computing applications.

## Capabilities

- Hartree-Fock calculations
- Coupled cluster (CCSD) calculations
- Active space selection
- Molecular orbital visualization
- Integral computation
- Basis set management
- Geometry optimization
- Property calculations

## Usage Guidelines

1. **Molecule Definition**: Specify molecular geometry and charge/multiplicity
2. **Basis Selection**: Choose appropriate basis set for accuracy requirements
3. **Method Execution**: Run HF, CCSD, or other methods for reference energies
4. **Integral Export**: Extract one and two-electron integrals for quantum algorithms
5. **Active Space**: Identify chemically relevant orbitals for reduced calculations

## Tools/Libraries

- PySCF
- OpenFermion-PySCF
- Qiskit Nature
- ASE
- RDKit

Files: 1

Size: 1.2 KB

Complexity: 8/100

Category: General

Source: https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/quantum-computing/skills/pyscf-interface

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