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Su un programma di calcolo per la determinazione di alcuni autovalori di una matrice simmetrica secondo il metodo di Davidson

Piercarlo Fantucci;  Stefano Polezzo — 1977

Atti della Accademia Nazionale dei Lincei. Classe di Scienze Fisiche, Matematiche e Naturali. Rendiconti

A computer implementation of E. R. Davidson's algorithm for iterative evaluation of the few lowest eigenvalues and eigenvectors of large (symmetric) matrices is presented. The performance of the method is tested on a 61x61 matrix with satisfactory results regarding both convergence rate and numerical precision. Comparisons are made with results obtained by Givens and Nesbet-deflation methods.

Applicazione di un metodo SCF-MO-INDO non ristretto allo studio della densità di spin in complessi di cobalto(11) con diacetilacetoneetilendiammina

Piercarlo Fantucci;  Venanzio Valenti;  Franco Cariati;  Franca Morazzoni — 1973

Atti della Accademia Nazionale dei Lincei. Classe di Scienze Fisiche, Matematiche e Naturali. Rendiconti

A SCF-MO-INDO simplified method, useful in inorganic theoretical chemistry, has been developed and applied to some C ⁢ o 11 complexes with a tetradentate ligand (acacen) which react reversibly with oxygen. Even the monomeric oxygen adducts have been considered. The relative energies of the ground state configuration of the cobalt complexes have been related in a preliminary discussion with the tendency of complexes to interact with molecular oxygen.

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