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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
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Transcorrelated coupled cluster methods. II. Molecular systems.

Thomas Schraivogel1, Evelin Martine Christlmaier1, Pablo López Ríos1

  • 1Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.

The Journal of Chemical Physics
|June 1, 2023
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Summary
This summary is machine-generated.

This study validates the transcorrelated Hamiltonian for accurate ground-state energies using advanced Jastrow factors and coupled cluster methods. Results show near-complete basis limit accuracy for molecular relative energies.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics

Background:

  • Accurate calculation of ground-state energies is crucial for understanding molecular properties.
  • Traditional methods face challenges with strong electron correlation and basis set incompleteness.

Purpose of the Study:

  • To demonstrate the accuracy of the transcorrelated Hamiltonian for computing ground-state energies.
  • To assess the performance of transcorrelated methods with sophisticated Jastrow factors and coupled cluster techniques.
  • To investigate the incorporation of three-body integral effects efficiently.

Main Methods:

  • Variational Monte Carlo (VMC) for Jastrow factors.
  • Coupled cluster (CC) and distinguishable cluster (DC) methods with singles and doubles excitations (CCSD).
  • Application of the transcorrelated Hamiltonian.

Main Results:

  • The transcorrelated distinguishable cluster method (TCDC) with a cc-pVTZ basis set achieves near-complete basis limit accuracy for relative energies of over thirty atoms and molecules.
  • Results approach the quality of full configuration interaction (FCI).
  • Investigation of nitrogen molecule dissociation using transcorrelated coupled cluster (TCC) methods provides insights into different correlation regimes.

Conclusions:

  • The transcorrelated Hamiltonian, combined with VMC-derived Jastrow factors and CC/DC methods, offers a highly accurate and efficient approach for electronic structure calculations.
  • The TCDC method shows excellent convergence properties, approaching FCI quality.
  • An efficient strategy for including three-body integral effects without explicit computation is numerically justified.