Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin−Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives-Reference-Cited by-同舟云学术

Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin−Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives

Published:2008-12-02 Issue:1 Volume:5 Page:208-216
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Del Bene Janet E.¹,Alkorta Ibon¹,Elguero José¹

Affiliation:

1. Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, and Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct800321b

Reference48 articles.

1. A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes

2. Theoretical models incorporating electron correlation

3. Approximate fourth-order perturbation theory of the electron correlation energy

4. Many‐body perturbation theory applied to electron pair correlation energies. I. Closed‐shell first‐row diatomic hydrides

5. Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem

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