Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space-Reference-Cited by-同舟云学术

Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space

Published:2023-11-09 Issue:23 Volume:19 Page:8572-8586
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fuemmeler Eric G.¹,Damle Anil²^ORCID,DiStasio Robert A.¹^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States

2. Department of Computer Science, Cornell University, Ithaca, New York 14853, United States

Funder

Directorate for Mathematical and Physical Sciences

Alfred P. Sloan Foundation

Cornell University

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.1c00801

Reference111 articles.

1. The dipole moment of the C—H bond

2. Equivalent orbitals in molecules of known symmetry

3. The molecular orbital theory of chemical valency. IV. The significance of equivalent orbitals

4. The molecular orbital theory of chemical valency IX. The interaction of paired electrons in chemical bonds

5. Interaction of orbitals through space and through bonds

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