Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems von Monari, A., Maynau, D., Malrieu, J.-P.

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Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism von TERENCIO, T, BASTARDIS, R, SUAUD, N, MAYNAU, D, BONVOISIN, J, MALRIEU, J. P, CALZADO, C. J, GUIHERY, N

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FORTRAN Interface for Code Interoperability in Quantum Chemistry:  The Q5Cost Library von Borini, S, Monari, A, Rossi, E, Tajti, A, Angeli, C, Bendazzoli, G. L, Cimiraglia, R, Emerson, A, Evangelisti, S, Maynau, D, Sanchez-Marin, J, Szalay, P. G

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Electronic description using both localized and delocalized orbitals: application to a transition metal system von Suaud, N., Pastor, G.M., Evangelisti, S., Maynau, D.

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One-electron pseudopotential study of NanFn−1 clusters (2⩽n⩽29). I. Electronic and structural properties of the ground state von Durand, G., Giraud-Girard, J., Maynau, D., Spiegelmann, F., Calvo, F.

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Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states von Pitarch-Ruiz, J., Calzado, C. J., Evangelisti, S., Maynau, D.

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Localized Multi-Reference Approach for Mixed-Valence Systems von Helal, W, Evangelisti, S, Leininger, T, Maynau, D

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Local orbitals for the study of the π→π excitation in polyenes von Pitarch-Ruiz, J., Evangelisti, S., Maynau, D.

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Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones von Pitarch-Ruiz, J., Evangelisti, S., Maynau, D.

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Molecular electric quadrupole moments calculated with matrix dressed SDCI von Junquera-Hernández, J.M., Sánchez-Marı́n, J., Maynau, D.

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Size-consistent self-consistent configuration interaction from a complete active space von Ben Amor, Nadia, Maynau, Daniel

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The open shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials von Pitarch-Ruiz, J., Sánchez-Marı́n, J., Maynau, D.

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Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies von Clavaguéra-Sarrio, Carine, Vallet, Valérie, Maynau, Daniel, Marsden, Colin J

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Multistate active spaces from local CAS-SCF molecular orbitals: The photodissociation of HFCO as an example von Junquera-Hernández, J. M., Pitarch-Ruiz, J., Sánchez-Marín, J., Evangelisti, S., Maynau, D.

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A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals von Angeli, Celestino, Evangelisti, Stefano, Cimiraglia, Renzo, Maynau, Daniel

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Metal−Ligand Delocalization in Magnetic Orbitals of Binuclear Complexes von Cabrero, Jesús, Calzado, Carmen J, Maynau, Daniel, Caballol, Rosa, Malrieu, Jean Paul

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Self-consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing von Nebot-Gil, I., Sánchez-Marín, J., Malrieu, J. P., Heully, J. L., Maynau, D.

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Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy von Maynau, Daniel, Evangelisti, Stefano, Guihéry, Nathalie, Calzado, Carmen J., Malrieu, Jean-Paul

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Correlated ab Initio Study of the Excited State of the Iron-Coordinated-Mode Noninnocent Glyoxalbis(mercaptoanil) Ligand von Messaoudi, Sabri, Robert, Vincent, Guihéry, Nathalie, Maynau, Daniel

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Size-consistent self-consistent configuration interaction from a complete active space: Excited states von Amor, N. Ben, Maynau, D., Sánchez-Marı́n, J., Nebot-Gil, I., Evangelisti, S.

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