SMILES to XYZ Converter
Generate a 3D starting geometry from SMILES in the plain XYZ format that quantum chemistry packages accept.
Why XYZ for quantum chemistry?
Most electronic structure packages — Gaussian, ORCA, NWChem, Psi4 — accept a bare list of atoms and coordinates as a starting geometry. XYZ is the simplest such format: one line of atom count, one comment line, then element and x/y/z for each atom.
Getting a usable starting structure
This converter runs a force-field optimisation to build a reasonable 3D conformer before writing the coordinates. That is usually enough as a starting point for a geometry optimisation, though not a substitute for it.
What XYZ does not carry
- No bonds — your QM package will perceive them from distances.
- No charge or multiplicity — set those in the input deck.
- No atom labels beyond the element symbol.