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Title: A fixed-node Diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradical

The electronic structure of 1,2,3-tridehydrobenzene was investigated using quantum Monte Carlo methods. The radical contains two low-lying electronic states that are nearly degenerate adiabatically (within 2 kcal/mol separation), according to previous coupled cluster calculations. We performed Diffusion Monte Carlo (DMC) calculations starting from Multi-Reference Configuration Interaction (MRCI) trial wavefunctions, with a complete active space (CAS) containing 9 electrons in 9 orbitals, CAS(9,9). Our converged DMC results are in close agreement with the best coupled-cluster results, and further strengthen the assignment of a {sup 2}A{sub 1} ground state.
Authors:
;  [1]
  1. Physical and Life Sciences Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550 (United States)
Publication Date:
OSTI Identifier:
22420093
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DIFFUSION; ELECTRONIC STRUCTURE; ELECTRONS; GROUND STATES; MONTE CARLO METHOD; RADICALS