We investigate a term-by-term scaling of the second order energy correction obtained by perturbation theory (PT) based on a multiconfiguration wavefunction. The total second order correction is decomposed into several terms, based on the level and spin pattern of the excitations. In particular, same spin and different spin double excitations are grouped separately in the spirit of spin component scaling (SeS). Identification of the excitation level is facilitated by the pivot determinant underlying the multiconfiguration PT framework. Scaling factors of the individual terms are determined from the stationary condition of the total energy calculated up to order three. In the single reference framework this procedure has been shown to result ...
International audienceWe develop a perturbation theory for solving the many-body Dirac equation with...
An approximation to the spin-flip extended configuration interaction singles method is developed usi...
Spin component-scaled and scaled opposite-spin second-order Møller–Plesset perturbation approaches (...
Many-body and Rayleigh-Schrodinger perturbation theories have traditionally been applied to a single...
Two modifications of the perturbative doubles correction to configuration interaction with single su...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
Following the theoretical development of a spin-adapted state-specific multi-reference second-order ...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
We present in this paper a comprehensive formulation of a spin-adapted size-extensive state-specific...
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level mult...
Spin-component-scaled (SCS) second-order Møller-Plesset perturbation theory (MP2) improves the treat...
Spin-component-scaled (SCS) second-order Møller-Plesset perturbation theory (MP2) improves the treat...
Spin-component-scaled (SCS) second-order Møller-Plesset perturbation theory (MP2) improves the treat...
International audienceWe develop a perturbation theory for solving the many-body Dirac equation with...
An approximation to the spin-flip extended configuration interaction singles method is developed usi...
Spin component-scaled and scaled opposite-spin second-order Møller–Plesset perturbation approaches (...
Many-body and Rayleigh-Schrodinger perturbation theories have traditionally been applied to a single...
Two modifications of the perturbative doubles correction to configuration interaction with single su...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
Following the theoretical development of a spin-adapted state-specific multi-reference second-order ...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density f...
We present in this paper a comprehensive formulation of a spin-adapted size-extensive state-specific...
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level mult...
Spin-component-scaled (SCS) second-order Møller-Plesset perturbation theory (MP2) improves the treat...
Spin-component-scaled (SCS) second-order Møller-Plesset perturbation theory (MP2) improves the treat...
Spin-component-scaled (SCS) second-order Møller-Plesset perturbation theory (MP2) improves the treat...
International audienceWe develop a perturbation theory for solving the many-body Dirac equation with...
An approximation to the spin-flip extended configuration interaction singles method is developed usi...
Spin component-scaled and scaled opposite-spin second-order Møller–Plesset perturbation approaches (...