Running CFOUR

module use /net/projects/kaupp/modules && module load cfour/1.2

Basis file named GENBAS and input file named ZMAT must be present in current working directory:

ln -sr /projects/kaupp/prog/cfour/1.2/basis/GENBAS

In SGE batch jobs invoke via:

xcfour ZMAT

(OpenMPI accesses all necessary information in a fully transparent mann from within SGE)

Interactive test jobs:

cfour_mpirun_opts="-np <no_proc>" xcfour ZMAT

For further explanations please type: '

module help cfour/1.2