Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?-Reference-Cited by-同舟云学术

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Published:2015-05-01 Issue:5 Volume:11 Page:2036-2052
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Xu Xuefei¹,Zhang Wenjing¹²,Tang Mingsheng²,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

2. College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, Henan Province 450001, People’s Republic of China

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00081

Reference133 articles.

1. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods

2. bLee, T. J.; Scuseria, G. E.InQuantum Mechanical Electronic Structure Calculations with Chemical Accuracy;Langhoff, S. R., Ed.Understanding Chemical Reactivity, Vol.13;Kluwer Academic Publishers:Dordrecht, The Netherlands, 1995; p47.

3. cCramer, C. J.Essentials of Computational Chemistry;John Wiley & Sons;Chichester, U.K., 2002; p191.

4. Coupled-cluster theory in quantum chemistry

5. Many – Body Methods in Chemistry and Physics

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