Counterpoise-Corrections using the JOBBSSE Script

The shell script JOBBSSE controls and executes the automatic calculation of the counterpoise correction as it has been formulated by Boys and Bernadi (S. F. Boys and F. Bernardi, Mol. Phys., 19, 553 (1970)) to estimate the Basis Set Superposition Error (BSSE). Note that you need to set up the fragments (and possibly their symmetries using DEFINE in the geometry menu beforehand. For a dimer, the cp-correction takes the form for the monomers A and B:
Energy (corrected) = AB - A(B) + A - B(A) + A
(while parentheses denote ghost atoms on molecule A or B, respectively). It basically does the same as the JOBEX script, cycling through the direct SCF and if needed, gradient and force relaxation programs and stop if either the maximum number of cycles is reached or the convergence criteria (change in the total energy, maximum norm of the gradient) are fulfilled. It does either only energy calculations or a full geometry optimization including up to three fragments. By default, the executable programs are taken from the load modules library within the TURBOMOLE directory. (To the inner works of the program: Unlike jobex, it calls the program BSSEENERGY which does the operations via system calls. JOBBSSE is just there to provide the setup like directories, creating of files which are read in by BSSEENERGY and cleaning up.)