Systematic molecular fragmentation provides a hierarchy of estimates for the energy, structure, vibrational frequencies and other properties, of large molecules with a computation time that scales linearly with the size of the molecule. The method can be efficiently applied to molecules (large or small), to molecular clusters, and to non-conducting crystals. Here, the method is illustrated using a number of examples: the energies and vibrational frequencies of molecules containing explicit charges; the NMR shielding constants for proteins of thousands of atoms; and energies of small absorbate molecules in porous materials.

Electronic energies and molecular properties from systematic molecular fragmentation

250th National Meeting (2015)

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