Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation

TitleAccurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation
Publication TypeJournal Article
Year of Publication2009
AuthorsBarone, V, Cacelli, I, Ferretti, A, Prampolini, G
JournalJournal of Chemical Physics
Volume131
Start Page224103
Pagination224103
ISSN00219606 (ISSN)
KeywordsAntiferromagnetism, Biradicals, Diradicals, Ferromagnetic and anti-ferromagnetic, Ferromagnetism, Future applications, Hartree-fock, HF calculations, Magnetic interactions, molecular magnetism, Molecular systems, Multi reference configuration interactions, Perturbation techniques, Perturbation theory, Spin dynamics, spin-spin coupling, Spin-spin couplings, Sulfur compounds, variational techniques, Virtual orbitals
Abstract

We present a scheme for the calculation of the spin-spin coupling term J in diradicals which is quantitatively accurate and computationally cheap. The method exploits the use of modified virtual orbitals and perturbation theory, incorporated in a multireference configuration interaction approach. The results obtained for model diradical species which exhibit ferromagnetic and antiferromagnetic coupling are fully satisfactory and very promising for future applications of the method to larger molecular systems of technological interest in magnetic-based devices.

DOI10.1063/1.3271240