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| Format: | Artículo científico |
| Language: | en |
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Sociedad Química de México
2012
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| Online Access: | https://www.redalyc.org/articulo.oa?id=47524533017 |
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Table of Contents:
- Application of the Active Space Self-Interaction-Correction Method to Molecular Systems Felipe Aparicio Jorge Garza Marcelo Galván Multidisciplinaria (Ciencias Naturales y Exactas) Self HOMOLUMO gap excitation energies interstitial states ionization potentials Within the context of the active space of the self-interactioncorrection (SIC) optimized effective potential (OEP) method (J. Chem. Phys. 2001, 114, 639-651), the effect of the inclusion of the SIC at the level of only use the HOMO orbital is analyzed for a set of small molecules and for a model of an interstitial region surrounded by positively charged groups in a polypeptide; the model is representative of a class of regions occurring in proteins. It is shown, for the molecular systems treated in this work, that the inclusion of the HOMO orbital, within the SIC-OEP, induces a remarkable change on the eigenvalue spectrum. For the interstitial state model, the improvement is systematic as one increase the active space from one to ten orbitals; also, the influence on the local behavior of the interstitial virtual state closest to the Fermi level is important and enhances its regional character. As this method reduces the computational effort to introduce the SIC it seems promising to deal with self-interaction-corrections in systems with many atoms/electrons such as biomolecules. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47524533017 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.56