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Zicovich-Wilson, C. M.; Hô, M.; Navarrete-López, A. M.; Casassa, S.
Theoretical chemistry accounts, 08/2016, Letnik: 135, Številka: 8Journal Article
Hirshfeld-I charges were implemented in the Crystal code, for periodic calculations with localized atomic basis sets. Some particular features of the present periodic implementation are detailed and discussed by means of selected illustrating examples. In these examples, the Hirshfeld-I charges are somewhere between the Bader and the Mulliken values and closer to the former. The implementation exploits heavily symmetry aspects and is shown to scale linearly with the unit cell dimension.
