Accurately and efficiently modeling nano-sized molecular clusters and beyond can now be achieved with an <i>ab initio-</i>based fragmentation approach, the effective fragment molecular orbital (EFMO) method. An improved description of the dispersion interactions between distant fragments is incorporated into EFMO. A multi-layer implementation is introduced to achieve dual purposes: (1) different levels of sophistication for treating the chemically important region and environment, respectively; (2) more flexibility in terms of how to allocate computational resources according to the size of the fragments. This approach can now be applied to protein-ligand systems, mesoporous silica nanoparticles, porous carbon materials, and many more.

Effective fragment molecular orbital (EFMO): Nanomaterial, biomolecules, and beyond

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ACS Spring 2023

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