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Note: these tools are very helpful and meaningful for many features of TURBOMOLE.

This is a brief description of additional TURBOMOLE tools. Further information will be available by running the programs with the argument -help.

please use: actual -help
usage: aoforce2g98 aoforce.out > g98.out
converts output from the aoforce program to Gaussian 98 style, which can be interpreted by some molecular viewer (e.g. jmol) to animate the normal coordinates.
example: bend 1 2 3
displays the bending angle of three atoms specified by their number from the control file. Note that unlike in the TURBOMOLE definition of internal coordinates the apex atom is the second!
optimize auxiliary basis sets for RI-MP2 and RI-CC2 calculations. Uses ricc2 to calculate the error functional and its gradient and relax as optimization module. For further details call cbasopt -h.
plots energies as a function of SCF iteration number (gnuplot required).
sets up control file for a cosmo run (see Chapter 17).
example: dist 1 2
calculates atomic distances from TURBOMOLE input files; dist -l 4 gives all interatomic distances to 4 a.u. (5 a.u. is the default).
automates dynamic reaction coordinate calculations forward and backward along the imaginary vibrational mode of a transition state structure. A transition state optimization with a subsequent frequency calculation is prerequisite.
For further details call DRC -h.
displays orbital eigenvalues obtained from data group $scfmo. Shows HOMO-LUMO gap, occupation, checks if there are holes in the occupation, and much more.
reads the gradient file and prints the energies of each cycle versus bond lengths or angles. Five operational modes are possible:
evalgrad             prints the energy.
evalgrad 1          prints the coordinate of atom 1.
evalgrad 1 2       prints the distance between atoms 1 and 2.
evalgrad 1 2 3    prints the bending angle as defined in Bend.
evalgrad 1 2 3 4 prints the torsional angle as defined in Tors.
drives the Frozen Density Embedding calculations.

prepares the control file for a Hamilton core guess (RHF only).
usage: see Section 5.1
is the TURBOMOLE driver for all kinds of optimizations.
example: kdg scfdiis
kills a data group (here $scfdiis) in the control file.
prepares for Localized Hartree-Fock calculations by adjusting parameters of the control file.
converts the file logging an MD trajectory into coordinates in frames appropriate for jmol animation program.
extracts the energy data (KE, total energy, PE) from an MD log file.
interactive program to prepare for an MD run, checking in particular the mdmaster file (mdprep is actually a FORTRAN program).
prepares the input for minimum-energy crossing point calculations. The subdirectories state1 and state2 will be created. Multiplicity and charge for the two states can be set.
For further details call MECPprep -h.
driver for geometry optimizations of minimum-energy crossing points. The electronic structure calculations are carried out in the subdirectories state1 and state2 and the optimizer step is performed in the starting directory.
For further details call MECPopt -h.
prepares MP2 calculations interactively by adjusting parameters of the control file according to your system resources.
calculates numerically force constants, vibrational frequencies, and IR intensities. (Note that the name of the shell script is NumForce with capital F.)
example: outp 1 2 3 4
displays the out-of-plan angle between atom1 and the plane that is defined by the last three atoms. atom1 is fixed at atom4.
calculates vibrational frequencies and Raman intensities. See Section 12.2 for explanation.
distorts a molecule along a vibrational mode.
distorts a molecule along a vibrational mode or generates a plot of an IR spectrum (gnuplot required)
shows data group from control file:
for example sdg energy shows the list of calculated energies.
returns the name of your system, used in almost all TURBOMOLE scripts.
prepares the control file for a statistics run.
converts TURBOMOLE coordinates to xyz format.
creates an input file for the AOMix program. AOMix a software the analysis of molecular orbitals. For more information
see: (
creates a molden format input file for the Molden program. Molden is a graphical interface for displaying the molecular density, MOs, normal modes, and reaction paths. For more information about molden see: (
is a script to query a dihedral angle in a molecular structure:
e.g. tors 1 2 3 4 gives the torsional angle of atom 4 out of the plane of atoms 1, 2 and 3.
is used to convert timings output files from TURBOBENCH calculations to LATEX tables (for options please type TBTIM -help).
is used to produce summaries of timings from TURBOBENCH calculations to LATEXformat. (for options please type TBLIST -help).
transforms the UHF MOs from a given symmetry to another symmetry, which is C1 by default (just enter uhfuse). but can be specified (e.g. as C2v ) by entering uhfuse -s c2v. Now this functionality is included in the MO definition menu of define program, see Section 4.3.1.
converts standard xyz files into TURBOMOLE coordinates.

next up previous contents index
Next: Installation of TURBOMOLE Up: Preface and General Information Previous: Modules and Their Functionality   Contents   Index