Improving the calculation of magnetic coupling constants in MRPT methods-Reference-Cited by-同舟云学术

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Improving the calculation of magnetic coupling constants in MRPT methods

Published:2014-07-03 Issue:23 Volume:35 Page:1665-1671
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Spivak Mariano¹,Angeli Celestino²,Calzado Carmen J.³,de Graaf Coen¹⁴

Affiliation:

1. Departament de Quimica Fisica i Inorgànica; Universitat Rovira i Virgili; Marcel lí Domingo s/n E-43007 Tarragona Spain

2. Dipartimento di Scienze Chimiche e Famaceutiche; Università di Ferrara; Via Fossato di Mortara 17 I-44121 Ferrara Italy

3. Departamento de Química Física; Universidad de Sevilla; c/Profesor García González s/n E-41012 Sevilla Spain

4. Institució Catalana de Recerca i Estudis Avançats (ICREA); Passeig Lluis Companys 23 08010 Barcelona Spain

Funder

Generalitat de Catalunya

Spanish Administration

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference52 articles.

1. Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−

2. Specific CI calculation of energy differences: Transition energies and bond energies

3. On the Controversial Fitting of Susceptibility Curves of Ferromagnetic CuIICubanes: Insights from Theoretical Calculations

4. Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

5. Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

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