Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach

摘要: Potential curves and high low spin energy gaps for radical clusters were calculated by polarized molecular orbital methods. Through-space effective exchange integrals (J ab) relative energies of projected states post-Hartree-Fock (HF) calculation reproduced the hybrid density functional theory (DFT) method. The parameters that could reproduce post-HF values such as UCCSD(T)'s each model had close relations with instabilities those systems. Information entropy related chemical indices used to estimate magnitude instabilities. A magnetic (MEDF) scheme was proposed practical computation J ab in materials.