Localized Active Space-State Interaction: a Multireference Method for Chemical Insight-Reference-Cited by-同舟云学术

Localized Active Space-State Interaction: a Multireference Method for Chemical Insight

Published:2022-10-18 Issue:11 Volume:18 Page:6557-6566
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pandharkar Riddhish¹²^ORCID,Hermes Matthew R.¹^ORCID,Cramer Christopher J.³^ORCID,Gagliardi Laura¹²^ORCID

Affiliation:

1. Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, 5735 S Ellis Avenue, Chicago, Illinois60637, United States

2. Argonne National Laboratory, Lemont, Illinois60439, USA.

3. Underwriters Laboratories Inc., 333 Pfingsten Road., Northbrook, Illinois60062, United States

Funder

Office of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00536

Reference72 articles.

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

2. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach

3. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

4. The generalized active space concept in multiconfigurational self-consistent field methods

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