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

and unpacked

to produce the whole directory structure.

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Important Note: Do NOT install or run TURBOMOLE as root or with root permissions! The files would have the wrong user- and group-IDs and the permissions will not be set correctly!

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Unpacking TURBOMOLE has to be done just once, preferably by a user who has the same group-ID as all other users of the program. The best place is on a network disk which is available on all machines. If only root is allowed to place files there, please first generate an empty directory as root (e.g. sudo mkdir /nfs-disk/software/TURBOMOLE-72), change the owner of the directory (e.g. sudo chown user:usergroup /nfs-disk/software/TURBOMOLE-72) and then unpack as non-root user the downloaded file there.

2.1.1 Settings for each user:

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

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

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

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).

Note: If you do not set $TURBODIR first but use the full path to the Config_turbo_env file when sourcing, the path should be detected automatically.

2.1.2 Setting system type and $PATH by hand

This section is only needed if

• the automatic setting as described in the sub-chapter before, using the Config_turbo_env file, does not work. And/or if you:
• want to know what variables and paths have to be set to make TURBOMOLE ready for use in a detailed manner.

First check that the Sysname tool works on your computer:

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

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:

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):

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 to save the output to a file named dscf.out:

or, if the path is OK, simply

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: