Item


A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

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

© Journal of Chemical Physics, 2002, vol. 116, núm. 15, p. 6443-6457

American Institute of Physics

Author: Salvador Sedano, Pedro
Duran i Portas, Miquel
Fradera i Llinàs, Xavier
Date: 2002
Abstract: 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
Format: application/pdf
Citation: Salvador, P., Duran, M., i Fradera, X. (2002). A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components. Journal of Chemical Physics, 116 (15), 6443-6457. Recuperat 23 març 2011,a http://link.aip.org/link/doi/10.1063/1.1463439
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3293
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1463439
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2002, vol. 116, núm. 15, p. 6443-6457
Rights: Tots els drets reservats
Subject: Anàlisi d’error (Matemàtica)
Enllaços d’hidrogen
Funcional de densitat, Teoria del
Sistemes hamiltonians
Density functionals
Error analysis (Mathematics)
Hamiltonian systems
Hydrogen bonding
Title: A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

Subjects

Authors