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Psi4 single point energy

Skill ma-compbio-lab/SkillFoundry/skills/computational-chemistry-and-molecular-simulation/psi4-single-point-energy

A framework for discovering, compiling, and validating reusable skills for scientific agents.

Install
npx -y skills add ma-compbio-lab/SkillFoundry --skill psi4-single-point-energy

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What its author says it does

Copied from the file, not written here

Use this skill to run a deterministic Psi4 single-point Hartree-Fock energy on a tiny water molecule. Do not use it for production quantum chemistry benchmarking or large basis-set studies.

SKILL.md

2.4 KB, as published. Nobody here has run it

Purpose

Provide a minimal, runnable Psi4 starter that computes one deterministic single-point energy for a bundled water geometry and records the result as compact JSON.

When to use

  • You need a verified local Psi4 entry point.
  • You want a tiny quantum-chemistry smoke calculation before scaling to larger molecules or better methods.
  • You need a deterministic summary that can be tested in CI-like local workflows.

When not to use

  • You need high-accuracy energetics, conformer searches, or production optimizations.
  • You need solvent models, post-HF methods, or large basis sets.

Inputs

  • Optional output JSON path
  • Optional method and basis, defaulting to hf and sto-3g

Outputs

  • JSON summary with Psi4 version, job label, molecule metadata, and single-point energy in Hartree

Requirements

  • slurm/envs/psi4 with Psi4 installed

Procedure

  1. Run slurm/envs/psi4/bin/python skills/computational-chemistry-and-molecular-simulation/psi4-single-point-energy/scripts/run_psi4_single_point.py --out skills/computational-chemistry-and-molecular-simulation/psi4-single-point-energy/assets/water_hf_sto3g_summary.json.
  2. Confirm the output reports psi4_version, method, basis, and a negative energy_hartree.
  3. Reuse the script as a seed for larger Psi4 workflows after validating the dedicated prefix.

Validation

  • The command exits successfully under slurm/envs/psi4/bin/python.
  • The result reports a 3-atom water molecule.
  • The hf/sto-3g energy is reproducible for the bundled geometry.

Failure modes and fixes

  • Missing Psi4 prefix: install or reactivate slurm/envs/psi4.
  • Import failure: confirm the script is run with slurm/envs/psi4/bin/python, not the base interpreter.
  • Numerical drift after edits: reset the geometry, method, basis, and thread count to the bundled defaults.

Safety and limits

  • Educational starter only.
  • The bundled water calculation is intentionally tiny and not suitable for scientific claims by itself.

Provenance

Related skills

  • openmm-system-minimization

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