Accession Number:

AD1082755

Title:

Parallel Two-Electron Reduced Density Matrix Based Electronic Structure Software for Highly Correlated Molecules and Materials

Descriptive Note:

Technical Report,26 Sep 2016,29 Sep 2018

Corporate Author:

Q-Chem, Inc. Pleasanton United States

Personal Author(s):

Report Date:

2018-10-25

Pagination or Media Count:

52.0

Abstract:

The accurate and balanced description of ground and electronically excited states is of central importance in elucidating the optical, catalytic, and energetic properties of molecules and materials. For small molecules whose electronic wave functions can be qualitatively described by a single-reference configuration, this problem is largely solved the coupled-cluster CC and equation-of-motion CC hierarchies are powerful methods for obtaining ground- and excited-state wave functions, energies, and properties. However, when considering more complex molecules, transition states, or molecular configurations far from equilibrium, static or nondynamical correlation effects may become important, and standard single-reference approaches can no longer guarantee a reliable description of the electronic structure.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Physical Chemistry
  • Computer Programming and Software

Distribution Statement:

APPROVED FOR PUBLIC RELEASE