Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

被引：0
|
作者：
C. M. Zicovich-Wilson
M. Hô
A. M. Navarrete-López
S. Casassa
机构：
[1] Universidad Autónoma del Estado de Morelos,Centro de Investigación en Ciencias
[2] Universidad Autónoma del Estado de Morelos,(IICBA)
[3] Universidad Autónoma Metropolitana-Iztapalapa,Centro de Investigaciones Químicas
[4] Università di Torino,División de Ciencias Básicas e Ingeniería, Departamento de Química
来源：
Theoretical Chemistry Accounts | 2016年 / 135卷
关键词：
Hirshfeld iterative; Periodic calculations; Ab initio; LCAO;
D O I：
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摘要：
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.
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