Single Point Calculations: Running TURBOMOLE Modules

All calculations are carried out in a similar way. First you have to run define to obtain the control file or to add/change the keywords you need for your purpose. This can also be done manually with an editor. Given a bash and a path to $TURBODIR/bin/[arch] (see installation, Chapter 2) you call the appropriate module in the following way (e.g. module dscf):

nohup dscf > dscf.out &

nohup means that the command is immune to hangups, logouts, and quits. & runs a background command. The output will be written to the file dscf.out. Several modules write some additional output to the control file. For the required keywords see Section 15. The features of TURBOMOLE will be described in the following section.