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Running Cfour

A serial or parallel Cfour run is carried out via

xcfour > output file

where this command can be performed either interactively (only recommended for very short runs), in the background (i.e., with &) or within a shell script (required when using a queuing system). The name of the output file can be arbitrarily chosen.

As input files a CFOUR run requires

(a) a input file ZMAT with all information concerning geometry, requested quantum-chemical method, basis set, etc.

and

(b) the Basis-set file GENBAS.

Both files (ZMAT and GENBAS) must be in the directory xcfour is executed.