Jean-Paul Malrieu

发表

Implementation of renormalized excitonic method at ab initio level

Jing Ma, Hongjiang Zhang, Jean-Paul Malrieu, 2012, J. Comput. Chem..

Bond electron pair: Its relevance and analysis from the quantum chemistry point of view

Celestino Angeli, Carmen Jiménez Calzado, Jean-Paul Malrieu, 2007, J. Comput. Chem..

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs.

Anthony Scemama, Michel Caffarel, Nicolas Renon, 2019, Journal of chemical theory and computation.

Un parcours initiatique au problème à n-corps, à l'intention des physico-chimistes. Proposition pédagogique

Daniel Maynau, Jean-Paul Malrieu, 1978 .

On a mixed Møller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction

Celestino Angeli, Renzo Cimiraglia, Jean-Paul Malrieu, 2000 .

A Simple Approximate Perturbation Approach to Quasi-degenerate Systems

Celestino Angeli, Renzo Cimiraglia, Jean-Paul Malrieu, 2006 .

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations

Jean-Paul Malrieu, J. Malrieu, R. Caballol, 2002 .

Size-consistent self-consistent truncated or selected configuration interaction

Jean-Paul Malrieu, Jean-Pierre Daudey, J. Malrieu, 1993 .

A nonempirical Heisenberg Hamiltonian for the study of conjugated hydrocarbons. Ground-state conformational studies

Daniel Maynau, Jean-Paul Malrieu, J. Malrieu, 1984 .

Structure and stability of Xe+n clusters

Jean-Paul Malrieu, J. Malrieu, G. Durand, 1988 .

Metal-ligand delocalization in magnetic orbitals of binuclear complexes

Daniel Maynau, Jean-Paul Malrieu, J. Malrieu, 2002 .

Intermediate Hamiltonians as a new class of effective Hamiltonians

Jean-Paul Malrieu, Ph. Durand, Jean-Pierre Daudey, 1985 .

A recipe for geometry optimization of diradicalar singlet states from broken-symmetry calculations.

Jean-Paul Malrieu, Georges Trinquier, G. Trinquier, 2012, The journal of physical chemistry. A.

Direct determination of localized Hartree–Fock orbitals as a step toward N scaling procedures

Jean-Paul Malrieu, Àngels Povill, Jaime Rubio, 1997 .

Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations.

Jean-Paul Malrieu, Nicolas Ferré, Nathalie Guihéry, 2015, Physical chemistry chemical physics : PCCP.

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

Jean-Paul Malrieu, O. Castell, J. Malrieu, 1993 .

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

Celestino Angeli, Jean-Paul Malrieu, David Taratiel, 2009, The Journal of chemical physics.

Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy

Stefano Evangelisti, Daniel Maynau, Jean-Paul Malrieu, 2002 .

Local orbitals for quasi-degenerate systems

Celestino Angeli, Stefano Evangelisti, Thierry Leininger, 2004 .

Excited-state properties of linear polyenes studied through a nonempirical Heisenberg Hamiltonian

Daniel Maynau, Jean-Paul Malrieu, J. Malrieu, 1984 .

Stefano Evangelisti, Daniel Maynau, Jean-Paul Malrieu, 2001 .

Introduction of n-electron valence states for multireference perturbation theory

Celestino Angeli, Stefano Evangelisti, Thierry Leininger, 2001 .

New approach to the state-specific multireference coupled-cluster formalism

Ludwik Adamowicz, Jean-Paul Malrieu, Vladimir V. Ivanov, 2000 .

Elementary presentation of self‐consistent intermediate Hamiltonians and proposal of two totally dressed singles and doubles configuration interaction methods

Jean-Paul Malrieu, José Sánchez-Marín, Ignacio Nebot-Gil, 1994 .

Direct determination of effective Hamiltonians by wave-operator methods. II. Application to effective-spin interactions inπ-electron systems

Daniel Maynau, Jean-Paul Malrieu, Ph. Durand, 1983 .

Convergence of an improved CIPSI algorithm

Stefano Evangelisti, Jean-Paul Malrieu, Jean-Pierre Daudey, 1983 .

Direct selected configuration interaction using a hole-particle formalism

Jean-Paul Malrieu, J. Malrieu, R. Caballol, 1992 .

N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant

Celestino Angeli, Renzo Cimiraglia, Jean-Paul Malrieu, 2001 .

AB initio study of the regular polyhedral molecules N4, P4, As4, N8, P8 and As8

Jean-Paul Malrieu, Georges Trinquier, Jean-Pierre Daudey, 1981 .