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• W2073980553 abstract "This study explores the use of breathing orbital valence bond (BOVB) trial wave functions for diffusion Monte Carlo (DMC). The approach is applied to the computation of the carbon-hydrogen (C-H) bond dissociation energy (BDE) of acetylene. DMC with BOVB trial wave functions yields a C-H BDE of 132.4 +/- 0.9 kcal/mol, which is in excellent accord with the recommended experimental value of 132.8 +/- 0.7 kcal/mol. These values are to be compared with DMC results obtained with single determinant trial wave functions, using Hartree-Fock orbitals (137.5 +/- 0.5 kcal/mol) and local spin density (LDA) Kohn-Sham orbitals (135.6 +/- 0.5 kcal/mol)." @default.
• W2073980553 created "2016-06-24" @default.
• W2073980553 creator A5020057448 @default.
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• W2073980553 date "2008-07-23" @default.
• W2073980553 modified "2023-10-16" @default.
• W2073980553 title "Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C−H Bond Dissociation of Acetylene" @default.
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• W2073980553 doi "https://doi.org/10.1021/jp8020062" @default.
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