The Localized Active Space Method with Unitary Selective Coupled Cluster-Reference-Cited by-同舟云学术

The Localized Active Space Method with Unitary Selective Coupled Cluster

Published:2024-09-10 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mitra Abhishek¹^ORCID,D’Cunha Ruhee¹^ORCID,Wang Qiaohong²^ORCID,Hermes Matthew R.¹^ORCID,Alexeev Yuri³^ORCID,Gray Stephen K.⁴,Otten Matthew⁵,Gagliardi Laura¹²³^ORCID

Affiliation:

1. Department of Chemistry, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States

2. Pritzker School of Molecular Engineering, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States

3. Computational Science Division, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439, United States

4. Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439, United States

5. Department of Physics, University of Wisconsin − Madison, Madison, Wisconsin 53726, United States

Funder

Basic Energy Sciences

Laboratory Directed Research and Development

Office of Science

National Science Foundation

Argonne National Laboratory

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00528

Reference85 articles.

1. Molecular Electronic-Structure Theory

2. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

3. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

4. The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

5. A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method