Jove
Visualize
Contact Us

Related Experiment Videos

A new algorithm for molecular fragmentation in quantum chemical calculations.

Ryan P A Bettens1, Adrian M Lee

  • 1Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543. chmaml@nus.edu.sg

The Journal of Physical Chemistry. A
|July 14, 2006
PubMed
Summary

This study introduces a novel "black-box" molecular fragmentation method. It enables accurate total energy calculations for large molecules by combining energies of smaller fragments, suitable for quantum chemical computations.

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

A half-century record of coral skeletal P/Ca reveals late 20th century nutrient pollution in Port Dickson, Malaysia.

Marine pollution bulletin·2022
Same author

Modelling potential energy surfaces for small clusters using Shepard interpolation with Gaussian-form nodal functions.

Physical chemistry chemical physics : PCCP·2019
Same author

When are Many-Body Effects Significant?

Journal of chemical theory and computation·2016
Same author

Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory.

The journal of physical chemistry. A·2016
Same author

Distributed Multipoles and Energies of Flexible Molecules.

Journal of chemical theory and computation·2015
Same author

Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules.

Journal of chemical theory and computation·2015
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

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Accurate quantum chemical calculations are computationally expensive for large molecules.
  • Fragmenting molecules into smaller units can simplify calculations.
  • Previous fragmentation methods have limitations.

Purpose of the Study:

  • To develop a "black-box" fragmentation method for large molecules.
  • To enable accurate total energy calculations using fragment energies.
  • To improve the efficiency of high-level quantum chemical computations.

Main Methods:

  • A novel "black-box" fragmentation approach is presented.
  • The method fragments molecules into smaller, computationally tractable units.
  • An isodesmic approach is integrated into the fragmentation process.

Related Experiment Videos

Main Results:

  • The method achieves highly accurate total energies compared to full molecule calculations.
  • Fragment energies can be combined to approximate the total energy of large systems.
  • The approach is amenable to massive parallelization for large-scale computations.

Conclusions:

  • The developed fragmentation method offers a pathway to accurate energy calculations for very large molecular systems.
  • This approach significantly enhances the feasibility of high-level quantum chemical studies on complex molecules.
  • The method's parallelizability makes it suitable for systems with thousands of atoms.