Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

369
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...
369
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

1.2K
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.2K
Cluster Sampling Method01:20

Cluster Sampling Method

13.1K
Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
13.1K
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

329
Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
329
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.0K
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.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.0K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.2K
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.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.2K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states.

The Journal of chemical physics·2021
Same author

Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets.

The Journal of chemical physics·2021
Same author

The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications.

The Journal of chemical physics·2020
Same author

The color center singlet state of oxygen vacancies in TiO<sub>2</sub>.

The Journal of chemical physics·2020
Same author

NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods.

The Journal of chemical physics·2020
Same author

The Molpro quantum chemistry package.

The Journal of chemical physics·2020
Same journal

The influence of chirality on the macroscopic behavior of multiferroic smectic phases.

The Journal of chemical physics·2026
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Oct 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

Transcorrelated coupled cluster methods.

Thomas Schraivogel1, Aron J Cohen1, Ali Alavi1

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

The Journal of Chemical Physics
|November 21, 2021
PubMed
Summary
This summary is machine-generated.

New transcorrelated coupled cluster methods offer improved accuracy and faster convergence. These advanced computational techniques outperform traditional approaches for quantum chemistry calculations.

More Related Videos

Confocal Microscopy Reveals Cell Surface Receptor Aggregation Through Image Correlation Spectroscopy
06:51

Confocal Microscopy Reveals Cell Surface Receptor Aggregation Through Image Correlation Spectroscopy

Published on: August 2, 2018

7.2K
Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
08:51

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

Published on: August 18, 2017

10.5K

Related Experiment Videos

Last Updated: Oct 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
Confocal Microscopy Reveals Cell Surface Receptor Aggregation Through Image Correlation Spectroscopy
06:51

Confocal Microscopy Reveals Cell Surface Receptor Aggregation Through Image Correlation Spectroscopy

Published on: August 2, 2018

7.2K
Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
08:51

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

Published on: August 18, 2017

10.5K

Area of Science:

  • Quantum Chemistry
  • Computational Physics

Background:

  • Coupled cluster methods are standard for accurate electronic structure calculations.
  • Explicitly correlated methods improve basis set convergence but can be computationally expensive.

Purpose of the Study:

  • To introduce and implement novel transcorrelated coupled cluster and distinguishable cluster methods.
  • To evaluate the performance of these new methods against conventional and explicitly correlated techniques.

Main Methods:

  • Similarity transformation of the Hamiltonian using a Jastrow factor in first quantization.
  • Formulation and implementation of coupled cluster with singles and doubles (CCSD) equations on the transformed Hamiltonian.
  • Development and testing of approximations for three-body integrals.

Main Results:

  • The presented transcorrelated methods demonstrate superior basis set convergence.
  • The new methods achieve higher accuracy compared to conventional and explicitly correlated coupled cluster approaches.
  • Approximations for three-body integrals were successfully tested.

Conclusions:

  • Transcorrelated coupled cluster methods offer a significant advancement in electronic structure calculations.
  • These methods provide a more accurate and efficient alternative for quantum chemistry problems.
  • Further development of approximations for three-body integrals can enhance computational efficiency.