Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates

Rezende dos Santos, Leonardo Humberto; Krawczuk, Anna Malgorzata; Macchi, Piero (2015). Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates. Journal of physical chemistry. A, 119(13), pp. 3285-3298. American Chemical Society 10.1021/acs.jpca.5b00069

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With the purpose of rational design of optical materials, distributed atomic polarizabilities of amino acid molecules and their hydrogen-bonded aggregates are calculated in order to identify the most efficient functional groups, able to buildup larger electric susceptibilities in crystals. Moreover, we carefully analyze how the atomic polarizabilities depend on the one-electron basis set or the many-electron Hamiltonian, including both wave function and density functional theory methods. This is useful for selecting the level of theory that best combines high accuracy and low computational costs, very important in particular when using the cluster method to estimate susceptibilities of molecular-based materials.

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