Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method-Reference-Cited by-同舟云学术

Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method

Published:2010-10-08 Issue:43 Volume:114 Page:11768-11781
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kossmann Simone¹,Neese Frank¹

Affiliation:

1. Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, and Max-Planck Institut für Bioanorganische Chemie, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp105647c

Reference82 articles.

1. Antiparallel Spin Polarization in Triplet States

2. The spin polarization model for hyperfine coupling constants

3. Assessment of Procedures for Calculating Radical Hyperfine Structures

4. A theoretical study of hyperfine coupling constants

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