TURBOMOLE manual
v8.0

Structure converter & viewer

Convert a molecular or periodic structure to TURBOMOLE coord format and view it in 3D. For molecules the point group is detected as you type, and you can symmetrize a near-symmetric geometry with one click. Everything runs in your browser — nothing is uploaded. Supported inputs: XYZ, PDB, VASP POSCAR/CONTCAR (periodic) and existing TURBOMOLE coord files.

This is step 1: prepare your structure here, then use Input generator (the Use in input generator → button below) to build the matching control file.

TURBOMOLE coord
Point group & symmetrize — how it works
  • Detection. For a molecular structure the Schönflies point group (e.g. C2v, D6h, Td) is found automatically and shown in the status line and the readout below the input. It is computed from the geometry — moment-of-inertia axes plus tests of candidate rotation axes, mirror planes, inversion and improper rotations — and covers everything from C1 through the cubic and icosahedral groups, as well as linear C∞v/D∞h.
  • Tolerance. The tolerance field (in Å) sets how far an atom may sit from its ideal symmetric position and still count as symmetric. Loosen it to recognise the intended symmetry of a noisy geometry; tighten it to be strict.
  • Symmetrize. Click Symmetrize to snap a near-symmetric geometry onto exact symmetry (atoms are averaged over their symmetry images) and orient it to a clean standard frame (principal axis along z, centred at the symmetry centre). Use it before sending a noisy structure to the Input generator — exact symmetry is what lets TURBOMOLE detect and exploit the full point group. Disabled for linear molecules (already symmetric) and hidden for periodic systems.
  • You don't need a $symmetry line: TURBOMOLE detects the point group of your coord and orients the molecule itself. The detected group is passed to the Input generator, where it selects the irreducible representations for excited-state inputs ($soes / $excitations).
Notes & tips
  • Coordinates are written in Bohr (TURBOMOLE's native unit); XYZ/PDB/POSCAR inputs are assumed to be in Ångström and converted automatically (1 Bohr = 0.529177210544 Å).
  • VASP POSCAR files produce a 3D-periodic coord with a $lattice block (fractional Direct coordinates are expanded to Cartesian). Pair it with a periodic input generator setup (riper).
  • Need CIF, SMILES, MOL/SDF or another format? Convert it to XYZ or PDB first (e.g. with Open Babel: obabel in.cif -O out.xyz) and paste the result here. Open Babel can also write TURBOMOLE coord directly with -o tmol.
  • TURBOMOLE also ships the x2t / t2x scripts for xyz↔coord conversion on the command line.