chem-dft-orca-singlepoint

What problem does it solve?

It eliminates the manual setup work of running quantum chemistry single-point calculations to obtain accurate electronic energies (and optionally forces and Hessians) for molecular structures.

Core Features & Use Cases

• DFT Single-Point Energies via ORCA: Computes electronic energy for non-periodic molecular systems using curated defaults through the SCINE wrapper.
• Optional Gradients (Forces): Produces force vectors and summary statistics for downstream modeling (e.g., force fields fitting, validation).
• Optional Hessians: Generates a Hessian matrix for vibrational analysis or property calculations requiring second derivatives.
• Common Extensions: Supports dispersion corrections, implicit solvation (CPCM/SMD), and ORCA post-HF single-point methods (including coupled-cluster variants).

Quick Start

Run a single-point energy calculation for your molecule file by setting ORCA_BINARY_PATH and executing the provided run_singlepoint.py command with the structure path.