ORCA

What Can ORCA Tell Us About a Drug Molecule? A Practical Quantum Chemistry Guide

ORCA reports the electrons of a ligand. This note maps each common calculation onto the question it can answer, and onto the binding claim it cannot carry.

Jul 7, 2026

DFT Reproduction of Gold(III)-Mediated Selenocysteine Arylation: An ORCA Tutorial

Computational reproduction of the C-Se reductive elimination step in gold(III)-catalyzed selenocysteine arylation using ORCA, GFN2-xTB, and OpenBabel.

Mar 26, 2026