Tutorial on HuLiS: The Two Methods Implemented in HuLiS (HL-CI and HL-P) and Their Behavior for a Few Cases
Résumé
The tutorial explains how to use the HuLiS program to compute coefficients and weights of Lewis structures within the Hückel method framework. The interface is described and the two methods available (HL-CI and HL-P) are compared on a few examples.
Mots clés
Chemical Bond Chemistry Configuration Interaction Electronic Structure Hamiltonian Hückel Lewis Structures Molecular Orbital Overlap Matrix Resonance Theory Electronic structure
Chemical Bond
Chemistry
Configuration Interaction
Electronic Structure
Hamiltonian
Hückel
Lewis Structures
Molecular Orbital
Overlap Matrix
Resonance Theory
Electronic structure
Domaines
Chimie
Origine : Fichiers produits par l'(les) auteur(s)