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Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels.
TLDR
Calculations at the coupling cluster singles, doubles, and triples (CCSDT) level indicate that the most important contributions arising from connected triple excitations in the coupled cluster expansion are accounted for at the CC3 level, and it is believed that theCC3 method will become the standard approach for the calculation of reference values of nuclear spin-spin coupling constants. Expand
Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory.
  • R. Faber, S. Coriani
  • Physics, Medicine
  • Journal of chemical theory and computation
  • 26 November 2018
TLDR
A coupled cluster protocol rooted in damped response theory is presented for computing Resonant Inelastic X-ray Scattering spectra of molecules in gas-phase and Illustrative results are presented for water. Expand
UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution.
TLDR
The results for purine, adenine, and guanine show that, after the inclusion of bulk solvation, the ππ* states shift to lower energies while at the same time nπ*States show a reversed behavior, suggesting that the La state is more stable than Lb. Expand
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 means of core-valence separation.
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 is based onExpand
Core-valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies.
  • R. Faber, S. Coriani
  • Medicine, Physics
  • Physical chemistry chemical physics : PCCP
  • 5 February 2020
TLDR
The iterative subspace algorithm to solve the complex linear response equation of damped coupled cluster response theory has been modified to include a core-valence separation projection step in the iterative procedure, which allows one to overcome serious convergence issues that specifically manifest themselves at the CCSD level when addressing core-related spectroscopic effects using large basis sets. Expand
Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
The second‐order noniterative doubles‐corrected random phase approximation (RPA) method has been extended to triplet excitation energies and the doubles‐corrected higher RPA method as well as aExpand
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation andExpand
Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
We have investigated the performance of a core-valence separated scheme within the coupled cluster (CC) hierarchy of methods CC singles (CCS), CC singles and approximate doubles (CC2), and CC singlesExpand
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants
TLDR
The Rpa(D) model, while of slightly lower accuracy compared to the CCSD model than HRPA(D), offered calculation times of only approximately 25% of those required for SOPPA for all the investigated molecules. Expand
Chapter 7:Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters
The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin–spin coupling constants facilitating and supporting detailed interpretations of NMRExpand
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