Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules

Details Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules

2009-08-14

arxiv.org/abs/0908.2041v2

J. Chem. Phys. 132, 034111 (2010)

Physics

Condensed Matter

Materials Science

7 pages, 7 figures, published by J. Chem. Phys (substantial changes after first submission)

Scientific paper

10.1063/1.3288054

We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we describe an algorithm to enforce the electron-nucleus cusp condition by linear projection. For the 55 molecules in the G2 set, the diffusion quantum Monte Carlo calculations recovers an average of 95% of the correlation energy and reproduces bond energies to a mean absolute deviation of 3.2 kcal/mol. Comparing the individual total energies with essentially exact values, we investigate the error cancellation in atomization and chemical reaction path energies, giving additional insight into the sizes of nodal surface errors.

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