Artículo
The constrained space orbital variation analysis for periodic ab initio calculations
Autor/es | Cruz Hernández, Norge
Zicovich-Wilson, Claudio Marcelo Fernández Sanz, Javier |
Coordinador/Director | Fernández Sanz, Javier |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2006-05 |
Fecha de depósito | 2020-04-28 |
Publicado en |
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Resumen | The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two ... The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two interacting chemical entities, represented in turn by periodic models, into contributions which account for electrostatic effects, mutual polarization and charge transfer. The implementation permits one to carry out the analysis both at the Hartree-Fock and density functional theory levels, where in the latter the most popular exchange-correlation functionals can be used. As an illustrating example, the analysis of the interaction between CO and the MgO (001) surface has been considered. As expected by the almost fully ionic character of the support, our periodic CSOV results, in general agree with those previously obtained using the embedded cluster approach, showing the reliability of the present implementation. |
Agencias financiadoras | Ministerio de Educación y Ciencia (MEC). España Consejo Nacional de Ciencia y Tecnología (CONACYT). México |
Identificador del proyecto | MAT2005-1872
SEP-2004-CO1-46983 |
Cita | Cruz Hernández, N., Zicovich-Wilson, C.M. y Fernández Sanz, J. (2006). The constrained space orbital variation analysis for periodic ab initio calculations. The Journal of Chemical Physics, 124 (19), 194105. |
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