SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory-Reference-Cited by-同舟云学术

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

Published:2016-03-07 Issue:9 Volume:144 Page:094111
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Guo Yang¹,Sivalingam Kantharuban¹^ORCID,Valeev Edward F.²^ORCID,Neese Frank¹

Affiliation:

1. Max Planck Institut für Chemische Energiekonversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr, Germany

2. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24014, USA

Funder

National Science Foundation (NSF)

Deutsche Forschungsgemeinschaft (DFG)

Camille and Henry Dreyfus Foundation (Camille and Henry Dreyfus Foundation, Inc.)

Ruhr-Universität Bochum (RUB)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://scitation.aip.org/deliver/fulltext/aip/journal/jcp/144/9/1.4942769.pdf?itemId=/content/aip/journal/jcp/144/9/10.1063/1.4942769&mimeType=pdf&containerItemId=content/aip/journal/jcp

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2. A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(ii) complexes with single-molecule magnet behavior

3. Electronic Structures of Octahedral Ni(II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study

4. Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction

5. Configuration Expansion by Means of Pseudonatural Orbitals

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