2.1 Install TURBOMOLE command line version

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_70.tar.gz

and unpacked

tar -xvf turbomole_70.tar

to produce the whole directory structure.

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

2.1.1 Settings for each user:

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

TURBODIR=/my_disk/my_name/TURBOMOLE

Then, the most convenient way to extend your path to the TURBOMOLE scripts and binaries is to source the file Config_turbo_env:

source $TURBODIR/Config_turbo_env

If you have a csh or tcsh as default login shell use

source $TURBODIR/Config_turbo_env.tcsh

instead.

It is recommended to add the two lines given above to your .bashrc (or .profile or wherever you prefer to add your local settings).

2.1.2 Setting system type and $PATH by hand

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 or _smp 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 or SMP (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 syntax):

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

Note that sysname is set in back quotes which tells the shell to substitute the entry by the output of 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

Executable modules are in the bin/[arch] directory (for example, Linux modules are in bin/em64t-unknown-linux-gnu). Tools (including jobex) are in scripts and (auxiliary) basis sets are kept in the directories basen, jbasen, jkbasen, cbasen, xbasen and cabasen. Coordinates for some common chemical fragments are supplied in structures. The documentation and a tutorial can be found in the folder DOC.

2.1.3 Testing the installation

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:

cd $TURBODIR/TURBOTEST  
TTEST