Input generator

Build a TURBOMOLE control file step by step. Choose the type of calculation and the method; the input updates live. Place the generated file next to your coord file (see the notes below the output).

This is step 2. If you haven't prepared your geometry yet, start with the Structure tool — it converts XYZ/PDB/POSCAR to coord, checks the point group, and hands the structure here.

Type of calculation

System type

Method

Density functional

Basis set

Basis set (periodic)

Charge and spin Total charge Unpaired electrons

k-point mesh k-points along a k-points along b k-points along c

Integral approximation

Dispersion correction

Solvation

COSMO settings Dielectric constant ε

Excited states Number of excited states

Advanced options

Expert keywords — the defaults are sensible for most jobs. Options here apply only when relevant to the method and functional chosen above.

Multipole-accelerated RI-J

Seminumerical exchange