Tools

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.

ACTUAL

please use: actual -help

BEND

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!

CBASOPT

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.

CGNCE

plots energies as a function of SCF iteration number (gnuplot required).

CONVGREP

greps lines for convergence check out of control file.

COSMOPREP

sets up control file for a COSMO run (see Chapter 11).

DIST

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).

EIGER

displays orbital eigenvalues obtained from data group $scfmo.

FINIT

initialises the force constant matrix for the next RELAX step.

FREEH

calculates thermodynamic functions from molecular data in a control file; an AOFORCE run is a necessary prerequisite.

HCORE

prepares the control file for a Hamilton core guess (RHF only).

HOLUMO

displays the highest occupied and the lowest unoccupied orbital.

JOBEX

usage: see Section 3.1
is the TURBOMOLE driver for all kinds of optimizations.

KDG

example: kdg scfdiis
kills a data group (here $scfdiis) in the control file.

KONTO

interface between MOLOCH grid output and gle graphics; perl is required, please adjust the path at the top of the script.

LHFPREP

prepares lhf calculations by adjusting parameters of the control file.

LOG2X

converts the file logging an MD trajectory into coordinates in frames appropriate for XMOL animation program.

LOG2EGY

extracts the energy data (KE, total energy, PE) from an MD log file.

MDPREP

interactive program to prepare for an MD run, checking inparticular the mdmaster file (mdprep is actually a FORTRAN program).

MOLOCH2

population analysis for UHF input. Obsolete, since properties can be computed with most modules directly. Please refer to chapter 10.

MP2PREP

prepares MP2 calculations interactively by adjusting parameters of the control file according to your system resources.

NUMFORCE

calculates numerically force constants, vibrational frequencies, IR and Raman cross sections (the latter only for closed-shell molecules). Open-shell molecules have to be calculated in point group $C_1$. (Note that the name of the kornshell script is NumForce with capital F.)

OUTP

displays out-of-plan angles.

RIMP2PREP

interactive tool for preparing the control file for RIMP2calculations by adjusting the required parameters according to your system resources and by specifying auxiliary basis sets and frozen core shells. This can also be done in DEFINE.

SCREWER

distorts a molecule along a vibrational mode.

SDG

shows data group from control file:
for example sdg energy shows the list of calculated energies.

SYSNAME

returns the name of your system, used in almost all TURBOMOLE scripts.

STATI

prepares the control file for a statistics run.

T2S

converts TURBOMOLE coordinates to SCHAKAL format.

T2X

converts TURBOMOLE coordinates to xyz format.

TM2MOLDEN

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: (http://www.cmbi.ru.nl/molden/molden.html).

TORS

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.

TBTIM

is used to convert timings output files from TURBOBENCH calculations to L^ATEX tables (for options please type TBLIST -help).

TBLIST

is used to produce summaries of timings from TURBOBENCH calculations to L^ATEXformat. (for options please type TBLIST -help).

UHFUSE

transforms the UHF MOs from a given symmetry to another symmetry, which is $C_1$ by default (just enter uhfuse). but can be specified (e.g. as $C_{2v}$) by entering uhfuse -s c2v. Now this functionality is included in the MO definition menu of DEFINE program, see Section 2.3.1.

X2T

converts standard xyz files into TURBOMOLE coordinates.