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

Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

27.0K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
27.0K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

47.0K
sp3d and sp3d 2 Hybridization
47.0K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

64.6K
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...
64.6K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

47.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
47.5K
Atomic Orbitals02:44

Atomic Orbitals

42.3K
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.
42.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

26.3K
Molecular Orbital Energy Diagrams
26.3K

You might also read

Related Articles

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

Sort by
Same author

Ab initio triplet-triplet annihilation rates for phosphorescent OLED emitters.

The Journal of chemical physics·2026
Same author

Transfer learning of GW Bethe-Salpeter equation excitation energies.

Chemical science·2026
Same author

Calculation and analysis of exciton couplings via a subsystem formulation of the GW-Bethe-Salpeter equation.

The Journal of chemical physics·2026
Same author

Predicting Complete Basis Set Limit Quasiparticle Energies from Triple-ζ Calculations.

The journal of physical chemistry letters·2026
Same author

Restricted open-shell time-dependent density functional theory with perturbative spin-orbit coupling: Inclusion of spin-flip-down states.

The Journal of chemical physics·2026
Same author

GW Approximation Coupled with Classical Fluctuating Charges and Dipoles.

Journal of chemical theory and computation·2025

Related Experiment Video

Updated: Dec 24, 2025

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

8.9K

Double hybrid DFT calculations with Slater type orbitals.

Arno Förster1, Lucas Visscher1

  • 1Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.

Journal of Computational Chemistry
|April 17, 2020
PubMed
Summary

This study benchmarks 60 density functional approximations (DFAs), including 36 double hybrids (DHs), using Slater type orbitals and the pair atomic resolution of the identity (PARI) method. Double hybrids show improvements over hybrids in thermochemistry and kinetics but offer minor gains for organic conformers.

Keywords:
ADFKS-DFTSTObenchmarkdouble-hybrid

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.9K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.9K

Related Experiment Videos

Last Updated: Dec 24, 2025

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

8.9K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.9K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.9K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density Functional Approximations (DFAs) are crucial for predicting molecular properties.
  • Double Hybrid (DH) functionals offer improved accuracy over traditional DFAs.
  • Efficient computational methods are needed to benchmark a large number of DFAs.

Purpose of the Study:

  • To comprehensively assess the performance of 60 DFAs, including 36 DHs, on a diverse chemical database.
  • To evaluate the accuracy of Slater type orbital (STO) basis sets with the pair atomic resolution of the identity (PARI) approach.
  • To compare the performance of DHs against hybrid functionals for various chemical applications.

Main Methods:

  • Utilized a database of 1,644 datapoints covering main-group and transition metal chemistry.
  • Employed Slater type orbital (STO) basis sets of triple-ζ (TZ) quality.
  • Applied the pair atomic resolution of the identity (PARI) approach for KS matrix elements and MP2 energy correction (PARI-MP2).
  • Used the quadratic scaling SOS-AO-PARI-MP2 algorithm for benchmarking spin-opposite-scaled (SOS) MP2-based DHs.

Main Results:

  • STO/PARI calculations with TZ basis sets reproduced Jacob's ladder for DFAs.
  • The combined basis set and PARI error was comparable to using def2-TZVPP Gaussian-type basis sets with global density fitting.
  • While best DHs outperformed best hybrids, improvements were less pronounced than typically observed with quadruple-ζ (QZ) basis sets.
  • DHs provided only marginal improvements over hybrids for organic conformers and noncovalent interactions.

Conclusions:

  • The STO/PARI approach with TZ basis sets is a viable method for benchmarking DFAs.
  • Double hybrids offer significant advantages in thermochemistry, kinetics, transition metal chemistry, and strained organic systems.
  • For high-accuracy requirements in organic conformers and noncovalent interactions, DHs provide limited additional benefit over hybrid functionals at the TZ level.