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

Quantum Numbers02:43

Quantum Numbers

48.5K
It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
48.5K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

56.1K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
56.1K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

27.5K

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...
27.5K
Atomic Orbitals02:44

Atomic Orbitals

42.2K
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.
42.2K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

64.4K
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...
64.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

46.9K
sp3d and sp3d 2 Hybridization
46.9K

You might also read

Related Articles

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

Sort by
Same author

Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA.

Journal of chemical theory and computation·2025
Same author

The "Bubblepole" (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting.

The journal of physical chemistry. A·2025
Same author

Code generation in ORCA: progress, efficiency and tight integration.

Physical chemistry chemical physics : PCCP·2024
Same author

SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital.

The Journal of chemical physics·2023
Same author

An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices.

The Journal of chemical physics·2021
Same author

An improved chain of spheres for exchange algorithm.

The Journal of chemical physics·2021
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: Dec 18, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.0K

The ORCA quantum chemistry program package.

Frank Neese1, Frank Wennmohs1, Ute Becker1

  • 1Max Planck Institut für Kohlenforschung, Kaiser-Wilhelm Platz 1, D-45470 Mülheim an der Ruhr, Germany.

The Journal of Chemical Physics
|June 15, 2020
PubMed
Summary
This summary is machine-generated.

The ORCA program package offers comprehensive computational chemistry tools, including density functional theory and advanced wavefunction methods, for diverse research applications. Its efficient, user-friendly interface supports complex chemical systems and spectroscopic analyses.

More Related Videos

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

6.6K
Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
07:19

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

13.2K

Related Experiment Videos

Last Updated: Dec 18, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.0K
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

6.6K
Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
07:19

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

13.2K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science
  • Biochemistry

Background:

  • The ORCA program package has evolved into a versatile tool for theoretical research.
  • It caters to various scientific disciplines beyond traditional chemistry.

Purpose of the Study:

  • To describe the ORCA program package, its historical development, and current capabilities.
  • To highlight ORCA's features for computational chemistry and related fields.

Main Methods:

  • Density Functional Theory (DFT)
  • Wavefunction-based correlation methods
  • Semi-empirical and force-field methods
  • Quantum Mechanics/Molecular Mechanics (QM/MM) engine
  • Solvation and embedding models

Main Results:

  • ORCA provides a broad spectrum of computational chemistry methods.
  • It excels in handling transition metals, spectroscopy, and large molecular systems (hundreds of atoms).
  • Unique methods like domain-based local pair natural orbital (DLPNO) methods are implemented.

Conclusions:

  • ORCA is an efficient, user-friendly, and platform-independent software.
  • Its extensive features and applicability make it widely adopted in academic and industrial research.
  • The package supports over 22,000 registered users across various chemical and spectroscopic domains.