skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Search for: All records

Creators/Authors contains: "Zhao, Maria X."

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. We have developed a new composite model chemistry method called WMS (Wuhan–Minnesota scaling method) with three characteristics: (1) a composite scheme to approximate the complete configuration interaction valence energy with the affordability condition of requiring no calculation more expensive than CCSD(T)/jul-cc-pV(T+d)Z, (2) low-cost methods for the inner-shell correlation contribution and scalar relativistic correction, and (3) accuracy comparable to methods with post-CCSD(T) components. The new method is shown to be accurate for the W4-17 database of 200 atomization energies with an average mean unsigned error (averaged with equal weight over strongly correlated and weakly correlated subsets of the data) of 0.45 kcal mol −1 , and the performance/cost ratio of these results compares very favorably to previously available methods. We also assess the WMS method against the DBH24-W4 database of diverse barrier heights and the energetics of the reactions of three strongly correlated Criegee intermediates with water. These results demonstrate that higher-order correlation contributions necessary to obtain high accuracy for molecular thermochemistry may be successfully extrapolated from the lower-order components of CCSD(T) calculations, and chemical accuracy can now be obtained for larger and more complex molecules and reactions. 
    more » « less