Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate-Reference-Cited by-同舟云学术

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

Published:2012-12-19 Issue:1 Volume:9 Page:418-431
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yang Ke R.¹,Jalan Amrit²,Green William H.²,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S. E., Minneapolis, Minnesota 55455-0431, United States

2. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3009528

Reference84 articles.

1. Nobel Lecture: Quantum chemical models

2. Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method

3. Effects of methylation on the thermal stability and chemiluminescence properties of 1,2-dioxetanes

4. The Thermal Decomposition of 1,2-Dioxetane Revisited

5. Ab Initio Molecular Orbital Studies on the Chemiluminescence of 1,2-Dioxetanes

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