TURBOMOLE

TURBOMOLE is a program package for quantum-chemical calculations on molecules and solids. This connector gives Claude the input generator and the structure library of the TURBOMOLE online manual (manual.turbomole.org).

Describe a calculation in plain words, such as a geometry optimization, excited states, NMR shieldings or couplings, EPR parameters, GW, coupled cluster or a periodic band structure, and Claude returns the TURBOMOLE control file, the coordinates, the commands that run them and how to tell that the run worked. The connector applies the same rules as the generator page: only combinations tested with the TURBOMOLE release are offered, and a choice that does not go with the others is reported instead of written. Symmetry is handled, down to excited-state optimizations that keep the molecule's point group.

The library holds 322 molecules, each optimized with TURBOMOLE at the r²SCAN-3c level and checked to be a minimum, and 173 crystals from the Crystallography Open Database. Your own structures can be given as TURBOMOLE coord or XYZ files.

Tools: input_choices (the settings that apply to a calculation and a structure), generate_input (control file, run commands, notes), list_structures and get_structure (the library). Read-only, no account. The calculations themselves run with your own TURBOMOLE installation.