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dc.contributor.authorHoft, R.
dc.contributor.authorGale, Julian
dc.contributor.authorFord, M.
dc.date.accessioned2017-01-30T10:33:55Z
dc.date.available2017-01-30T10:33:55Z
dc.date.created2008-11-12T23:25:12Z
dc.date.issued2006
dc.identifier.citationHoft, R and Gale, Julian and Ford, M. 2006. Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption. Molecular Simulation 32 (8): 593-598.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/3767
dc.description.abstract

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 coordinates and fixed linear relationships between coordinates can be specified. A Z-matrix approach in condensed phase calculations can be advantageous, for example in studying molecular adsorption onto a surface, both in terms of flexibility and efficiency.We demonstrate our implementation for the case of thiol adsorption on the Au(111) surface.

dc.publisherTaylor & Francis Ltd
dc.relation.urihttp://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337
dc.subjectInternal coordinates
dc.subjectThiol adsorption
dc.subjectElectronic structure calculations
dc.subjectGeometry optimisation
dc.titleImplementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption
dc.typeJournal Article
dcterms.source.volume32
dcterms.source.number8
dcterms.source.monthaug
dcterms.source.startPage593
dcterms.source.endPage598
dcterms.source.titleMolecular Simulation
curtin.note

This is an electronic version of an article published in Hoft, R and Gale, Julian and Ford, M (2006) Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption, Molecular Simulation 32(8):593-598.

curtin.note

Molecular Simulation is available online at:

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<a href="http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337">http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337</a>

curtin.identifierEPR-956
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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