Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
The algebraic diagrammatic construction (ADC) scheme for the polarization propagator
provides a series of ab initio methods for the calculation of excited states based on …
provides a series of ab initio methods for the calculation of excited states based on …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
[HTML][HTML] A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …
provides accurate and reliable molecular electronic wave functions and energies for many …
Benchmarking TD-DFT and wave function methods for oscillator strengths and excited-state dipole moments
Using a set of oscillator strengths and excited-state dipole moments of near full configuration
interaction quality determined for small compounds, we benchmark the performances of …
interaction quality determined for small compounds, we benchmark the performances of …
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state …
A comprehensive overview of the equation of motion coupled‐cluster (EOM‐CC) method
and its application to molecular systems is presented. By exploiting the biorthogonal nature …
and its application to molecular systems is presented. By exploiting the biorthogonal nature …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
The second-order approximate coupled cluster singles and doubles model CC2
An approximate coupled cluster singles and doubles model is presented, denoted CC2. The
CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The …
CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The …
Toward a systematic molecular orbital theory for excited states
Conclusions The reactions of an A1 atom with a C02 molecule were investigated by ab initio
MO methods. The complexes of A1 and C02 are formed with 9-12kcal/mol binding energy …
MO methods. The complexes of A1 and C02 are formed with 9-12kcal/mol binding energy …
Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …