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 …
Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …
Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP
We investigate the performance of CC2 and TDDFT/CAM-B3LYP for the calculation of two-
photon absorption (TPA) strengths and cross sections and contrast our results to a recent …
photon absorption (TPA) strengths and cross sections and contrast our results to a recent …
Strong coupling between localized surface plasmons and molecules by coupled cluster theory
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields
within nanometric volumes. As a consequence, the molecules experience a remarkably …
within nanometric volumes. As a consequence, the molecules experience a remarkably …
Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks
We present a large dataset of highly accurate two-photon transition strengths (δTPA)
determined for standard small molecules. Our reference values have been calculated using …
determined for standard small molecules. Our reference values have been calculated using …
A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties
P Norman - Physical chemistry chemical physics, 2011 - pubs.rsc.org
The development of electronic response theory in quantum chemistry has been reviewed,
starting from the early 1970's and reaching the current state-of-the-art. The general theory …
starting from the early 1970's and reaching the current state-of-the-art. The general theory …
How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by …
We present a novel approach for computing resonant inelastic X-ray scattering (RIXS) cross
sections within the equation-of-motion coupled-cluster (EOM-CC) framework. The approach …
sections within the equation-of-motion coupled-cluster (EOM-CC) framework. The approach …
[HTML][HTML] Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition …
The equation-of-motion coupled-cluster (EOM-CC) methods provide a robust description of
electronically excited states and their properties. Here, we present a formalism for two …
electronically excited states and their properties. Here, we present a formalism for two …
Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies
R Faber, S Coriani - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
The iterative subspace algorithm to solve the complex linear response equation of damped
coupled cluster response theory presented, up to CCSD level, by Kauczor et al., J. Chem …
coupled cluster response theory presented, up to CCSD level, by Kauczor et al., J. Chem …
Cherry-picking resolvents: Recovering the valence contribution in X-ray two-photon absorption within the core–valence-separated equation-of-motion coupled-cluster …
Calculations of first-order response wave functions in the X-ray regime often diverge within
correlated frameworks such as equation-of-motion coupled-cluster singles and doubles …
correlated frameworks such as equation-of-motion coupled-cluster singles and doubles …