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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

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

American Institute of Physics

Author: Salvador Sedano, Pedro
Duran i Portas, Miquel
Fradera i Llinàs, Xavier
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
Document access: http://hdl.handle.net/2072/116721
Language: eng
Publisher: American Institute of Physics
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: Recercat

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