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61.5.9 Single calculation on 64 water molecules in periodic boundary conditions

The PBC command specifies that periodic boundary conditions should be invoked. The ewald directive is also present so that periodic electrostatic and induction energies are included. Without this directive everything would simply be done in the minimum image convention. Damping is used and since a fitting set has been specified using DF_SET, damping will be done using density overlap of monomers. The required auxiliary files for this example are: all available in the examples directory. The input file is below.

water64_pbc.com



molpro@molpro.net 2017-12-11