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

Driven similarity renormalization group: Third-order multireference perturbation theory.

Chenyang Li1, Francesco A Evangelista1

  • 1Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.

The Journal of Chemical Physics
|April 8, 2017
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

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics.

The Journal of chemical physics·2021
Same author

A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations.

The Journal of chemical physics·2021
Same author

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation.

The Journal of chemical physics·2020
Same author

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations.

The Journal of chemical physics·2020
Same author

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

The Journal of chemical physics·2020
Same author

Exact parameterization of fermionic wave functions via unitary coupled cluster theory.

The Journal of chemical physics·2020
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 computational method, driven similarity renormalization group third-order multireference perturbation theory (DSRG-MRPT3), offers accurate and efficient calculations for chemical systems. This intruder-free and size-consistent approach improves upon previous methods for studying molecular potential energy curves and electronic properties.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Accurate electronic structure calculations are crucial for understanding chemical reactions and molecular properties.
  • Existing multireference perturbation theories face challenges like intruder states and size-consistency errors.
  • Developing efficient and reliable computational methods is essential for tackling complex chemical systems.

Purpose of the Study:

  • To introduce and validate a novel third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3).
  • To assess the performance of DSRG-MRPT3 by benchmarking it against established methods for various molecular systems.
  • To demonstrate the applicability of DSRG-MRPT3 for studying medium-sized open-shell organic compounds.

Main Methods:

Related Experiment Videos

  • Development of a third-order multireference perturbation theory (DSRG-MRPT3) incorporating driven similarity renormalization group techniques.
  • Benchmarking DSRG-MRPT3 on potential energy curves of diatomic and small polyatomic molecules (F2, H2O2, C2H6, N2) along bond dissociation coordinates.
  • Efficient implementation using factorized electron repulsion integrals for improved computational scaling (O(N^6)).

Main Results:

  • DSRG-MRPT3 is demonstrated to be intruder-free, size-consistent, and includes reference relaxation effects.
  • The method exhibits nonparallelism errors comparable to high-level methods like CASPT3 and MRCI(SD), significantly outperforming DSRG-MRPT2.
  • Accurate singlet-triplet splitting for 9,10-anthracyne was computed, showing excellent agreement with multireference coupled cluster results.

Conclusions:

  • DSRG-MRPT3 provides a robust and efficient theoretical framework for accurate quantum chemical calculations.
  • The method's favorable scaling and accuracy make it suitable for studying larger, open-shell organic molecules.
  • DSRG-MRPT3 represents a significant advancement in multireference perturbation theory for electronic structure investigations.