Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption

Publisher:
Taylor & Francis Ltd
Publication Type:
Journal Article
Citation:
Molecular Simulation, 2006, 32 (8), pp. 595 - 600
Issue Date:
2006-01
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We implement a flexible Z-matrix approach in the density functional theory (DFT) periodic boundary conditions code, SIESTA. This allows a mixture of Z-matrix and Cartesian coordinates to be used for geometry specification and optimisation. In addition, g
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