International audienceA benchmark set of relevant geometries of a model protein, the N-acetylphenylalanylamide, is presented to assess the validity of the approximate second-order coupled cluster (CC2) method in studying low-lying excited states of such bio-relevant systems. The studies comprise investigations of basis-set dependence as well as comparison with two multireference methods, the multistate complete active space 2nd order perturbation theory (MS-CASPT2) and the multireference difference dedicated configuration interaction (DDCI) methods. First of all, the applicability and the accuracy of the quasi-linear multireference difference dedicated configuration interaction method have been demonstrated on bio-relevant systems by compar...
The singlet ground and low-energy excited states of the benzene dimer in D6h geometry are characteri...
Multireference Perturbation theory, in its different implementations and applied up to second order ...
Two modifications of the perturbative doubles correction to configuration interaction with single su...
International audienceA benchmark set of relevant geometries of a model protein, the N-acetylphenyla...
International audienceBenchmarking calculations on excited states of models of phenylalanine protein...
International audienceExtensive benchmarking calculations are presented to assess the accuracy of th...
The recently developed second-order perturbation theory restricted active space (RASPT2) method has ...
International audienceThe present benchmark calculations testify to the validity of time-dependent d...
In this computational work we assess the performance of ab initio multireference (MR) methods for th...
The performance of the extended multi-state (XMS)-complete active space second-order perturbation th...
New local approaches for calculating energies and first-order properties of electronically excited s...
International audienceAmongst the available theories for accurately modeling electronic excited stat...
Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for...
The singlet ground and low-energy excited states of the benzene dimer in D6h geometry are characteri...
Multireference Perturbation theory, in its different implementations and applied up to second order ...
Two modifications of the perturbative doubles correction to configuration interaction with single su...
International audienceA benchmark set of relevant geometries of a model protein, the N-acetylphenyla...
International audienceBenchmarking calculations on excited states of models of phenylalanine protein...
International audienceExtensive benchmarking calculations are presented to assess the accuracy of th...
The recently developed second-order perturbation theory restricted active space (RASPT2) method has ...
International audienceThe present benchmark calculations testify to the validity of time-dependent d...
In this computational work we assess the performance of ab initio multireference (MR) methods for th...
The performance of the extended multi-state (XMS)-complete active space second-order perturbation th...
New local approaches for calculating energies and first-order properties of electronically excited s...
International audienceAmongst the available theories for accurately modeling electronic excited stat...
Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for...
The singlet ground and low-energy excited states of the benzene dimer in D6h geometry are characteri...
Multireference Perturbation theory, in its different implementations and applied up to second order ...
Two modifications of the perturbative doubles correction to configuration interaction with single su...