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

A simple and efficient CCSD(T)-F12 approximation.

Thomas B Adler1, Gerald Knizia, Hans-Joachim Werner

  • 1Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.

The Journal of Chemical Physics
|December 18, 2007
PubMed
Summary
This summary is machine-generated.

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

Revisiting acene dimers: A comprehensive theoretical study of a less explored conformer.

The Journal of chemical physics·2026
Same author

Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro.

The journal of physical chemistry. A·2025
Same author

Correction: The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations.

Physical chemistry chemical physics : PCCP·2025
Same author

Local Wave Function Embedding: Correlation Regions in PNO-LCCSD(T)-F12 Calculations.

The journal of physical chemistry. A·2024
Same author

Structure-Based Design and Synthesis of Covalent Inhibitors for Deubiquitinase and Acetyltransferase ChlaDUB1 of <i>Chlamydia trachomatis</i>.

Journal of medicinal chemistry·2024
Same author

The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations.

Physical chemistry chemical physics : PCCP·2024
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
See all related articles

A new explicitly correlated coupled cluster singles and doubles with perturbative triples-F12 (CCSD(T)-F12) method accelerates calculations. This approach enhances accuracy and significantly reduces computational cost for molecular energies and reaction predictions.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Coupled cluster methods are essential for accurate electronic structure calculations.
  • Basis set convergence is a critical challenge in computational chemistry.
  • Explicitly correlated methods aim to improve basis set convergence.

Purpose of the Study:

  • To introduce and validate a new explicitly correlated coupled cluster singles and doubles with perturbative triples-F12 (CCSD(T)-F12) approximation.
  • To assess the performance of CCSD(T)-F12 for molecular energies and chemical reaction energetics.
  • To evaluate the efficiency and accuracy compared to standard coupled cluster methods.

Main Methods:

  • Development of the CCSD(T)-F12 approximation incorporating F12 correlation factors.
  • Application of the method to a test set of 23 molecules.

Related Experiment Videos

  • Testing on 15 chemical reactions to evaluate reaction energies.
  • Comparison with standard CCSD(T) calculations using large basis sets.

    • Main Results:

    • The CCSD(T)-F12 correction significantly improves basis set convergence for correlation and reaction energies.
    • Errors in Hartree-Fock contributions were mitigated by including MP2 single excitations in the auxiliary basis set.
    • CCSD(T)-F12 calculations using aug-cc-pVTZ basis sets showed higher accuracy.
    • The new method achieved results comparable to standard CCSD(T)/aug-cc-pV5Z but was two orders of magnitude faster.

    Conclusions:

    • The CCSD(T)-F12 approximation offers a computationally efficient route to highly accurate results.
    • This method overcomes limitations of basis set incompleteness in standard coupled cluster calculations.
    • CCSD(T)-F12 is a promising tool for accurate predictions in quantum chemistry and reaction modeling.