DFT Single-Point Calculation with ORCA

Goal

Compute the DFT electronic energy and optionally forces (gradients) and/or the Hessian for a given molecular structure with the ORCA quantum chemistry program. The calculation relies on the SCINE wrapper for automated input generation, output parsing, and error handling, with curated defaults suitable for standard cases.

[!IMPORTANT] This skill is for standard DFT single-point calculations on molecular (non-periodic) systems. For advanced methods, multi-reference calculations, or properties not exposed here, use the advanced ORCA skill. For geometry optimization, use the ORCA optimization skill.

1. Prerequisites

• Conda environment: orca-agent with scine_utilities and ase installed
• ORCA binary: The environment variable ORCA_BINARY_PATH must point to the ORCA executable

  export ORCA_BINARY_PATH=/path/to/orca
  

• Input structure: A molecular structure file readable by ASE (.xyz, .cif, .mol, etc.)