Pré-Publication, Document De Travail Année : 2021

Self-Consistent Field algorithms in Restricted Open-Shell Hartree-Fock

Algorithme Self-Consistent Field pour la méthode Hartree-Fock restreinte à couche ouverte (ROHF)

Résumé

In this chapter, we propose a simple geometrical derivation of the restricted open-shell Hartree-Fock (ROHF) equations in the density matrix and molecular orbitals 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 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.

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Dates et versions

hal-03228618 , version 1 (18-05-2021)
hal-03228618 , version 2 (05-10-2021)
hal-03228618 , version 3 (28-03-2025)

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Identifiants

  • HAL Id : hal-03228618 , version 3

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Robert Benda, Laurent Vidal, Emmanuel Giner, Eric Cancès. Self-Consistent Field algorithms in Restricted Open-Shell Hartree-Fock. 2025. ⟨hal-03228618v3⟩
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