How to Run TURBOMOLE: A `Quick and Dirty' Tutorial

All TURBOMOLE modules need the control file as input file. The control file provides directly or by cross references the information necessary for all kinds of runs and tasks (see Section 12). DEFINE step by step provides the control file: Coordinates, atomic attributes (e.g. basis sets), MO start vectors and keywords specific for the desired method of calculation. We recommend generating a set of cartesian coordinates for the desired molecule using special molecular design software and converting this set into TURBOMOLE format (see Section 13.2.2) as input for DEFINE.

The main problem in using TURBOMOLE appears to be the definition of the molecule: atoms, coordinates, etc. The easiest way around is as follows:

• generate your atomic coordinates by any tool or program you are familiar with,
• save it as an .xyz file which is a standard output format of all programs, or use a conversion tool like BABEL,
• use the TURBOMOLE script X2T to convert your .xyz file to the TURBOMOLE coord file:
  x2t xyzinputfile SPMgt; coord;
• call DEFINE; after specifying the title, you get the coord menu--
  just enter a coord to read in the coordinates.
  Use desy to let DEFINE determine the point group automatically.
  If you want to do geometry optimizations, we recommend to use generalized internal coordinates; ired generates them automatically.
• you may then go through the menus without doing anything: just press <Enter>, * or q--whatever ends the menu, or by confirming the proposed decision of DEFINE again by just pressing <Enter>.
  This way you get the necessary specifications for a (SCF-based) run with SV(P) as the default basis set which is roughly 6-31G*.
• for more accurate SCF or DFT calculations choose larger basis sets, e.g. TZVP by entering b all def-TZVP or b all def2-TZVP in the basis set menu.
• ECPs which include (scalar) relativistic corrections are automatically used beyond Kr.
• an initial guess for MOs and occupation numbers is provided by eht
• for DFT you have to enter dft in the last menu and then enter on
• for non-hybrid functionals you best choose the efficient RI approximation by entering ri and providing roughly 3/4 of the memory (with m number; number in MB) your computer has available. Auxilliary basis sets are provided automatically (in the printout of an RIDFT run you can check how much is really needed; a top statement will tell you if you overplayed your cards.).
• By the way: we strongly recommend B-P86 (with RI) or B3-LYP (as non-hybrid and hybrid functionals).
• for an SCF or hybrid-functional DFT run, you simply enter:
  [nohup] dscf SPMgt; dscf.out &;
  or, for a RI-DFT run:
  [nohup] ridft SPMgt; ridft.out &;
• for a gradient run, you simply enter:
  [nohup] grad SPMgt; grad.out &;
  or
  [nohup] rdgrad SPMgt; rdgrad.out &;
• for a geometry optimization simply call JOBEX:
  for a standard SCF input:
  [nohup] jobex SPMamp;;
  for a standard RI-DFT input:
  [nohup] jobex -ri SPMamp;;
• many features, such as NMR chemical shifts on SCF and DFT level, do not require further modifications of the input, just call e.g. MPSHIFT after the appropriate energy calculation (mpshift runs with SCF or DFT using a hybrid-functional need a filesize of the semi-direct file twoint that is non-zero).
• other features, such as MP2 need further action on the input, using tools like MP2PREP or RIMP2PREP. Please refer to the following pages of this documentation.