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 …
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 …
R Sarkar, PF Loos, M Boggio-Pasqua… - Journal of Chemical …, 2022 - ACS Publications
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 …
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 …
PF Loos, M Boggio-Pasqua, A Scemama… - Journal of chemical …, 2019 - ACS Publications
Excited states exhibiting double-excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density functional …
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 …
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 …
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 …
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 …