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 …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
PF Loos, F Lipparini, M Boggio-Pasqua… - Journal of Chemical …, 2020 - ACS Publications
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies
Methods able to simultaneously account for both static and dynamic electron correlations
have often been employed, not only to model photochemical events but also to provide …
have often been employed, not only to model photochemical events but also to provide …
The quest for highly accurate excitation energies: A computational perspective
We provide an overview of the successive steps that made it possible to obtain increasingly
accurate excitation energies with computational chemistry tools, eventually leading to …
accurate excitation energies with computational chemistry tools, eventually leading to …
Reference energies for double excitations
Excited states exhibiting double-excitation character are notoriously difficult to model using
conventional single-reference methods, such as adiabatic time-dependent density functional …
conventional single-reference methods, such as adiabatic time-dependent density functional …
Classification of doubly excited molecular electronic states
Electronic states with partial or complete doubly excited character play a crucial role in many
areas, such as singlet fission and non-linear optical spectroscopy. Although doubly excited …
areas, such as singlet fission and non-linear optical spectroscopy. Although doubly excited …
Double and charge-transfer excitations in time-dependent density functional theory
NT Maitra - Annual review of physical chemistry, 2022 - annualreviews.org
Time-dependent density functional theory has emerged as a method of choice for
calculations of spectra and response properties in physics, chemistry, and biology, with its …
calculations of spectra and response properties in physics, chemistry, and biology, with its …
State-specific coupled-cluster methods for excited states
We reexamine ΔCCSD, a state-specific coupled-cluster (CC) with single and double
excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau …
excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau …
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
The selection of an adequate set of active orbitals for modeling strongly correlated electronic
states is difficult to automate because it is highly dependent on the states and molecule of …
states is difficult to automate because it is highly dependent on the states and molecule of …