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

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

23.6K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
23.6K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.1K
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...
1.1K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.9K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
47.9K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

33.0K
sp3d and sp3d 2 Hybridization
33.0K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.6K
Overview of Molecular Orbital Theory
32.6K
VSEPR Theory02:37

VSEPR Theory

10.2K
Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
10.2K

You might also read

Related Articles

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

Sort by
Same author

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same author

Analytic gradients and geometry optimization for orbital-optimized pair coupled cluster doubles.

The Journal of chemical physics·2026
Same author

A Flexible, Automated, and Basis-Set-Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wave Functions and Its Application to Inter- and Intramolecular Cases.

The journal of physical chemistry letters·2026
Same author

Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD.

Journal of chemical theory and computation·2026
Same author

Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the π-Linker of Carbazole-Based Systems.

The journal of physical chemistry. A·2025
Same author

Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes.

Journal of chemical theory and computation·2025

Related Experiment Video

Updated: Aug 27, 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

Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry.

Paweł Tecmer1, Katharina Boguslawski1

  • 1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziądzka 5, 87-100 Toruń, Poland. ptecmer@fizyka.umk.pl.

Physical Chemistry Chemical Physics : PCCP
|September 23, 2022
PubMed
Summary

This review covers advances in geminal-based theories for quantum chemistry challenges. It details methods like antisymmetrized geminal power and generalized valence bond, addressing correlation and excited states.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K

Related Experiment Videos

Last Updated: Aug 27, 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
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K

Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Geminal-based theories offer a powerful framework for describing electron correlation in quantum chemistry.
  • Developing accurate and efficient quantum chemical models is crucial for understanding molecular behavior.

Purpose of the Study:

  • To review recent advancements in geminal-based theories for complex quantum chemistry problems.
  • To highlight various geminal formulations, correlation corrections, and extensions for excited states and open-shell systems.

Main Methods:

  • Focus on antisymmetrized geminal power (AGP) and generalized valence bond (GVB) theories.
  • Discuss antisymmetrized product of 1-reference orbital geminal (AP1roG), also known as pair coupled cluster doubles (pCCD).
  • Review geminals from Richardson-Gaudin states and correlation corrections.

Main Results:

  • Geminal-based models provide accurate descriptions of electron correlation for challenging quantum chemistry problems.
  • Corrections and extensions enhance the applicability of geminal theories to excited states and open-shell species.
  • Numerical examples illustrate the capabilities and limitations of current geminal models.

Conclusions:

  • Geminal-based theories represent a significant and evolving area in quantum chemistry.
  • Further development is needed to address present-day challenges in wave function analysis and software implementation.
  • These methods hold promise for future computational chemistry applications.