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Title: A Fixed-Node Diffusion Monte Carlo Study of the 1,2,3-Tridehydrobenzene Triradical

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4880275· OSTI ID:1226996
;

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC52-07NA27344
OSTI ID:
1226996
Report Number(s):
LLNL-JRNL-651020
Journal Information:
Journal of Chemical Physics, Vol. 140, Issue 22; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English

References (20)

Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene journal March 2009
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Triradicals journal December 2005
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Supporting the Global Arrays PGAS Model Using MPI One-Sided Communication
  • Dinan, James; Balaji, Pavan; Hammond, Jeff R.
  • 2012 IEEE International Symposium on Parallel & Distributed Processing (IPDPS), 2012 IEEE 26th International Parallel and Distributed Processing Symposium https://doi.org/10.1109/IPDPS.2012.72
conference May 2012
Toward the Systematic Decomposition of Benzene journal November 2005
Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules journal May 2008
Bonding Patterns in Benzene Triradicals from Structural, Spectroscopic, and Thermochemical Perspectives journal August 2004
General atomic and molecular electronic structure system journal November 1993
Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm journal December 2011
Quantum Monte Carlo simulations of solids journal January 2001
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction journal May 1994
The Structure of meta -Benzyne RevisitedA Close Look into σ-Bond Formation journal November 2001
Hybrid algorithms in quantum Monte Carlo journal December 2012
Multideterminant Wave Functions in Quantum Monte Carlo journal June 2012
Fixed-node diffusion Monte Carlo study of the structures of m-benzyne journal April 2008
The 1,2,3-Tridehydrobenzene Triradical:  2 B or Not 2 B? The Answer is 2 A! journal June 2007
Beyond the locality approximation in the standard diffusion Monte Carlo method journal October 2006
1,2,3-Tridehydrobenzene journal October 2005

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