Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization-Reference-Cited by-同舟云学术

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

Published:2012-09-04 Issue:36 Volume:116 Page:9131-9141
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kaminski Steve¹,Giese Timothy J.²,Gaus Michael³,York Darrin M.²,Elstner Marcus¹

Affiliation:

1. Institut für physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, D-76131 Karlsruhe, Germany

2. BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087, United States

3. Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp306239c

Reference44 articles.

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3. Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

4. A semiempirical model for the two-center repulsion integrals in the NDDO approximation

5. Quo Vadis semiempirical MO-theory?

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