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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.8K
sp3d and sp3d 2 Hybridization
31.8K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

46.6K
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...
46.6K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.7K
Overview of Molecular Orbital Theory
31.7K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Atomic Orbitals02:44

Atomic Orbitals

33.2K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
33.2K
Electron Orbital Model01:18

Electron Orbital Model

67.5K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
67.5K

You might also read

Related Articles

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

Sort by
Same author

Large-Scale Modeling of Proton-Coupled Electron Transfer Based on Block-Localized Kohn-Sham Orbitals.

Journal of chemical theory and computation·2025
Same author

Accuracy and Limitations of the Pair-Selected Multilevel Approach for DLPNO Coupled Cluster: Extensive Benchmark for Closed-Shell Organic Reactions.

Chemphyschem : a European journal of chemical physics and physical chemistry·2025
Same author

Efficient Subsystem TDDFT Calculations for Optical Rotatory Dispersion of Molecules in Solution: Converging the Configurational Averaging for Norbornenone in Acetonitrile.

Journal of chemical theory and computation·2025
Same author

Excited state dipole moments from ΔSCF: a benchmark.

Physical chemistry chemical physics : PCCP·2025
Same author

How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum Chemistry─A Tutorial.

The journal of physical chemistry. A·2025
Same author

Energy transfer-enabled enantioselective photocyclization using a privileged Al-salen catalyst.

Nature chemistry·2025

Related Experiment Video

Updated: Jun 8, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.2K

Automatic Orbital Pair Selection for Multilevel Local Coupled-Cluster Based on Orbital Maps.

Lukas Lampe1, Johannes Neugebauer1

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Universität Münster, Corrensstraße 36, 48149 Münster, Germany.

Journal of Chemical Theory and Computation
|November 4, 2024
PubMed
Summary
This summary is machine-generated.

This study introduces an automated method for selecting orbital pairs in multilevel coupled-cluster calculations, improving efficiency and accuracy in chemical reaction modeling. The new approach streamlines complex computations for quantum chemistry research.

More Related Videos

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

8.1K
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

8.4K

Related Experiment Videos

Last Updated: Jun 8, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.2K
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

8.1K
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

8.4K

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Method Development

Background:

  • Multilevel local coupled-cluster methods are essential for accurate electronic structure calculations.
  • Previous pair-selected extensions required manual atom mapping, which is time-consuming.
  • Exploiting the locality of chemical reactions is key to computational efficiency.

Purpose of the Study:

  • To develop an automatic, orbital-map based scheme for orbital-pair selection in multilevel local coupled-cluster methods.
  • To improve the efficiency and accuracy of the domain-based local pair natural orbital coupled-cluster with singles, doubles, and semicanonical perturbative triples [DLPNO-CCSD(T0)] method.
  • To eliminate the need for manual atom mapping in computational chemistry workflows.

Main Methods:

  • An automatic atom mapping algorithm based on minimum chemical distance and dihedral angle orientation dependence.
  • A similar strategy for generating orbital maps, improving upon direct orbital selection.
  • Modified orbital pair prescreening integrated into the pair-selected multilevel DLPNO-CCSD(T0) framework.

Main Results:

  • The developed automatic scheme significantly enhances computational efficiency for various reaction types.
  • Accurate results are obtained due to systematic error cancellation.
  • The method operates in a black-box manner, requiring only a target accuracy parameter.

Conclusions:

  • The fully automated orbital-pair selection scheme provides a robust and efficient approach for quantum chemical calculations.
  • Basis set extrapolation techniques can be applied, though limitations exist with large basis sets and diffuse functions.
  • The method offers a practical advancement for studying chemical reactions computationally.