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

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.8K
Overview of Molecular Orbital Theory
31.8K
Atomic Orbitals02:44

Atomic Orbitals

33.3K
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.
33.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Electron Orbital Model01:18

Electron Orbital Model

67.6K
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...
67.6K
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

23.8K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
23.8K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.9K
sp3d and sp3d 2 Hybridization
31.9K

You might also read

Related Articles

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

Sort by
Same author

Reaching precise proton affinities in non-Born-Oppenheimer calculations.

The Journal of chemical physics·2026
Same author

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method.

Journal of chemical theory and computation·2026
Same author

Density functional benchmark for quadruple hydrogen bonds.

Physical chemistry chemical physics : PCCP·2025
Same author

Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure.

The journal of physical chemistry. A·2025
Same author

QCManyBody: A flexible implementation of the many-body expansion.

The Journal of chemical physics·2024
Same author

Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking.

Journal of chemical theory and computation·2024
Same journal

Modeling the Clustering of Fumaric/Maleic Acid with Water and Na<sup>+</sup>, Cl<sup>-</sup> Ions.

The journal of physical chemistry. A·2026
Same journal

Determining Binding Energies of Key Fluorinated Refrigerants 1,1,1,2-Tetrafluoroethane, 2,3,3,3-Tetrafluoropropene, and 3,3,3-Trifluoropropene.

The journal of physical chemistry. A·2026
Same journal

Kinetic and Mechanistic Insights into H-Abstraction and Subsequent Isomerization and Decomposition of Monoglyme and Key Combustion Intermediates.

The journal of physical chemistry. A·2026
Same journal

First-Principles Analysis of Protonation-Induced Electronic Effects in Tetrakis(<i>p</i>-aminophenyl)porphyrin (TAPP).

The journal of physical chemistry. A·2026
Same journal

Exploring the Reactivity of the CH Radical toward Nitrous Oxide in the Context of the Interstellar Medium.

The journal of physical chemistry. A·2026
Same journal

Infrared Photodissociation Spectroscopy of Benzene-V<sup>+</sup>(CO)<sub>n</sub> "Piano Stool" Cations.

The journal of physical chemistry. A·2026
See all related articles

Related Experiment Video

Updated: Jun 13, 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

8.1K

OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations.

Susi Lehtola1, Lori A Burns2

  • 1Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 University of Helsinki, Finland.

The Journal of Physical Chemistry. A
|June 11, 2025
PubMed
Summary
This summary is machine-generated.

OpenOrbitalOptimizer is a new C++ library for solving self-consistent field (SCF) equations iteratively. It offers advanced convergence accelerators for quantum chemistry, improving computational efficiency.

More Related Videos

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements
10:22

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

8.2K
Calibration Procedures for Orthogonal Superposition Rheology
08:43

Calibration Procedures for Orthogonal Superposition Rheology

Published on: November 18, 2020

2.0K

Related Experiment Videos

Last Updated: Jun 13, 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

8.1K
Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements
10:22

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

8.2K
Calibration Procedures for Orthogonal Superposition Rheology
08:43

Calibration Procedures for Orthogonal Superposition Rheology

Published on: November 18, 2020

2.0K

Area of Science:

  • Computational Chemistry
  • Software Engineering

Background:

  • Modern software engineering emphasizes reusable open-source libraries for complex tasks.
  • Solving self-consistent field (SCF) equations is a fundamental challenge in computational chemistry.

Purpose of the Study:

  • To introduce OpenOrbitalOptimizer, a novel C++ library for the iterative solution of coupled SCF equations.
  • To provide a flexible tool for integrating advanced convergence accelerators into existing quantum chemistry programs.

Main Methods:

  • The library implements standard SCF algorithms: Pulay's direct inversion in the iterative subspace (DIIS), energy DIIS (EDIIS), augmented DIIS (ADIIS), and optimal damping algorithm (ODA).
  • OpenOrbitalOptimizer requires only functions for total energy and Fock matrix evaluation, and assumes Fock/orbital matrices can be stored in memory and diagonalized.

Main Results:

  • The library was exemplified with nuclear-electronic orbital (NEO) calculations of protonated water clusters.
  • A minimal-basis protonic guess was found effective.
  • The stepwise SCF algorithm demonstrated superior computational efficiency compared to the simultaneous SCF algorithm.

Conclusions:

  • OpenOrbitalOptimizer offers an accessible method to incorporate state-of-the-art convergence techniques into quantum chemistry software.
  • The library's design facilitates integration with legacy programs, streamlining computational workflows.
  • The study highlights the efficiency of the stepwise SCF algorithm for NEO calculations.