61.1 Compilation

To run MBE for large systems, the default maximum number of atoms must be increased. This can be done via configure. The maximum number that can be entered here is 1000. To increase this further the configure script must be modified. The default number of records should also be increased. This should typically be about 4 times the number of monomers in the system, as multipoles, polarizabilities and density-fitting information are held separate records for each monomer. To compile for parallel execution the MPPX parallel mode should be chosen.



molpro@molpro.net 2018-10-21