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 Experiment Videos

Coupled-cluster methods including noniterative corrections for quadruple excitations.

Yannick J Bomble1, John F Stanton, Mihály Kállay

  • 1Institute for Theoretical Chemistry, Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA. ybomble@mail.utexas.edu

The Journal of Chemical Physics
|August 20, 2005
PubMed
Summary

A new computational chemistry method improves coupled-cluster theory by adding perturbative quadruple excitations. This approach, coupled-cluster singles, doubles, triples, and quadruples (CCSDTQ), offers accurate energy calculations comparable to full CCSDTQ methods.

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

The topology of the magnetically induced ring current of C<sub>13</sub>Cl<sub>2</sub>.

Chemical science·2026
Same author

The Threshold Photoelectron Spectrum of the Vinylcyclopentadienyl Radical, a C<sub>7</sub>H<sub>7</sub> Resonance-Stabilized Radical.

The journal of physical chemistry. A·2026
Same author

Mechanism, Thermochemistry, and Kinetics for the CH + N<sub>2</sub> Reaction Leading to Prompt NO Formation in Combustion.

The journal of physical chemistry. A·2026
Same author

Electronic Excitation Energies and Ionization Potentials with Sub-Chemical Accuracy from EOM-CC Composite Methods.

The journal of physical chemistry. A·2026
Same author

Infrared Detection and High-Resolution Spectroscopic Study of Very Heavy Carbon Subchalcogenides: Tricarbon Telluride, C<sub>3</sub>Te, and Carbon Subtelluride, TeC<sub>3</sub>Te.

The journal of physical chemistry. A·2026
Same author

Improved Accuracy in Semi-Experimental Structure Determination by Resolving Problems Associated with Rotation of Principal Inertial Axes of Isotopologues: Structures of 1,3-Oxazole (<i>c</i>-C<sub>3</sub>H<sub>3</sub>NO).

The journal of physical chemistry. A·2026

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster theory is a powerful method for calculating electronic structures.
  • Accurate calculations often require including higher-order excitations.
  • Existing methods like CCSD(T) and CCSDT have limitations in capturing quadruple excitation effects.

Purpose of the Study:

  • To develop a new, computationally efficient method for treating quadruple excitations in coupled-cluster theory.
  • To improve the accuracy of coupled-cluster energy calculations.
  • To provide a perturbative approach analogous to established methods for triples corrections.

Main Methods:

  • A novel formula based on non-Hermitian perturbation theory is introduced.
  • Quadruple excitation contributions are computed using this new theoretical framework.

Related Experiment Videos

  • The method is implemented as an extension to the coupled-cluster singles, doubles, and triples (CCSDT) method, termed CCSDT(Q).

    • Main Results:

    • The new CCSDT(Q) method effectively incorporates quadruple excitation effects.
    • Calculated total energies show favorable agreement with the more computationally expensive full coupled-cluster singles, doubles, triples, and quadruples (CCSDTQ) method.
    • The approach provides a significant improvement over methods that do not account for quadruple excitations.

    Conclusions:

    • The developed perturbative method offers a practical and accurate way to include quadruple excitations in coupled-cluster calculations.
    • This advancement enhances the reliability of electronic structure predictions in computational chemistry.
    • The CCSDT(Q) method presents a valuable alternative for achieving high accuracy in quantum chemical computations.