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Títol:
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A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components
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Autor/a:
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Salvador Sedano, Pedro; Duran i Portas, Miquel; Fradera i Llinàs, Xavier
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Abstract:
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A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations |
Data de publicació:
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25-03-2011 |
Matèries:
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-Anàlisi d'error (Matemàtica) -Enllaços d'hidrogen -Funcional de densitat, Teoria del -Sistemes hamiltonians -Density functionals -Error analysis (Mathematics) -Hamiltonian systems -Hydrogen bonding |
Drets:
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Tots els drets reservats |
Tipus de document:
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Article |
Publicat per:
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American Institute of Physics
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