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Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method

Simone Kossmann1, Frank Neese

  • 1Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany.

The Journal of Physical Chemistry. A
|October 12, 2010
PubMed
Summary

Orbital-optimized MP2 (OO-MP2) accurately predicts isotropic hyperfine coupling constants (hfccs) for radicals, rivaling CCSD(T) quality at a lower computational cost. Spin-component scaling further refines the description of hyperfine structure.

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