Numerical methods for computing ROHF ground states. Part I: SCF algorithms
Méthodes numériques pour le calcul d'états fondamentaux ROHF. Partie I : algorithmes SCF.
Résumé
In this article, we propose a simple geometrical derivation of the restricted openshell Hartree-Fock (ROHF) equations in the density matrix formalism. We then introduce a new, parameter-free, basic fixed-point method to solve these equations, that, in contrast with existing self-consistent field (SCF) schemes, is not based on the introduction of a non-physical, parameter-dependent, composite Hamiltonian. We also introduce a variant of Pulay's DIIS algorithm specific to ROHF, and extend the Optimal Damping Algorithm to the ROHF framework. We finally present numerical results on challenging systems (complexes with transition metals) demonstrating the performance of the new algorithms we propose.
Fichier principal
article_ROHF_part_I_BENDA_VIDAL_GINER_CANCES.pdf (1.65 Mo)
Télécharger le fichier
Supp_Mat_ROHF_Part_I_BENDA_VIDAL_GINER_CANCES.pdf (104.83 Ko)
Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)