The constrained space orbital variation analysis for periodic ab initio calculations

Description

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.

Abstract

Ministerio de Educación y Ciencia de España MAT2005-1872

Abstract

Secretaría de la Educación Pública (SEP)-Consejo Nacional de Ciencia y Tecnología (CONACYT). Gobierno de México SEP-2004-CO1-46983

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