Installation of TURBOMOLE

Installation requires familiarity with some simple UNIX commands. The TURBOMOLE package is generally shipped as one tar file. This has to be uncompressed

gunzip turbomole.tar.gz

and unpacked

tar -xvf turbomole.tar

to produce the whole directory structure.

Note: Do not install or run TURBOMOLE as root or with root permissions!

Executable modules are in the bin/[arch] directory (for example, IBM modules are in bin/rs6000-ibm-aix-5.2). Tools (including jobex) are in scripts and (auxiliary) basis sets are kept in the directories basen, jbasen, jkbasen and cbasen. Coordinates for some common chemical fragments are supplied in structures. The documentation and a tutorial can be found in the folder DOK.

The environmental variable $TURBODIR must be set to the directory where TURBOMOLE has been unpacked, for example:

TURBODIR=/my_disk/my_name/TURBOMOLE

Check that the Sysname tool works on your computer:

$TURBODIR/scripts/sysname

should return the name of your system and this should match a bin/[arch] subdirectory.

If Sysname does not print out a single string matching a directory name in $TURBODIR/bin/, and if one of the existing binary versions does work, you can force sysname to print out whatever is set in the environment variable $TURBOMOLE_SYSNAME:

TURBOMOLE_SYSNAME=em64t-unknown-linux-gnu

Please make sure not to append _mpi to the string when setting $TURBOMOLE_SYSNAME, even if you intend to run parallel calculations. sysname will append this string automatically to the system name if $PARA_ARCH is set to MPI (see chapter 3.2.1 how to set up parallel environment).

You can call TURBOMOLE executables and tools easily from anywhere if you add the corresponding directories to your path (kornshell or bash):

          PATH=$PATH:$TURBODIR/scripts 
          PATH=$PATH:$TURBODIR/bin/`sysname`

Now the TURBOMOLE executables can be called from a directory with the required input files. For example to call dscf and save the output:

$TURBODIR/bin/`sysname`/dscf > dscf.out

or if the path is OK, simply

dscf > dscf.out

In addition, some sample calculations are supplied in Turbotest so that the modules can be tested. Just run TTEST from this directory to run all tests or TTEST -help to get help on how this works.