NMR paper Spin Component-Scaled Second-Order Møller-Plesset Perturbation Theory for Calculating NMR Shieldings.

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[NMR paper] Spin Component-Scaled Second-Order Møller-Plesset Perturbation Theory for Calculating NMR Shieldings.

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11-19-2015, 04:08 AM

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Spin Component-Scaled Second-Order Møller-Plesset Perturbation Theory for Calculating NMR Shieldings.

Spin Component-Scaled Second-Order Møller-Plesset Perturbation Theory for Calculating NMR Shieldings.

Related Articles Spin Component-Scaled Second-Order Møller-Plesset Perturbation Theory for Calculating NMR Shieldings.

J Chem Theory Comput. 2015 Jan 13;11(1):37-44

Authors: Maurer M, Ochsenfeld C

Abstract
Spin component-scaled and scaled opposite-spin second-order Møller-Plesset perturbation approaches (SCS-MP2 and SOS-MP2) are introduced for calculating NMR chemical shifts in analogy to the well-established scaled approaches for MP2 energies. Gauge-including atomic orbitals (GIAO) are employed throughout this work. The GIAO-SCS-MP2 and GIAO-SOS-MP2 methods typically show superior performance to nonscaled MP2 and are closer to the coupled-cluster singles doubles perturbative triples (CCSD(T))/cc-pVQZ reference values. In addition, the pragmatic use of mixed basis sets for the Hartree-Fock and the correlated part of NMR chemical shift calculations is shown to be beneficial.

PMID: 26574201 [PubMed - in process]

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