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

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

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, geometry constraints in the form of fixed coord...

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Bibliographic Details
Main Authors:	Hoft, R., Gale, Julian, Ford, M.
Format:	Journal Article
Published:	Taylor & Francis Ltd 2006
Subjects:	Internal coordinates Thiol adsorption Electronic structure calculations Geometry optimisation
Online Access:	http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337 http://hdl.handle.net/20.500.11937/3767

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