The N-electrons in a system, responsible for the chemical behavior, can be quantifed by the Schrödinger equation. For complex systems this equation is mathematically intractable. Widely used approaches to approximate solutions to this equation include post Hartree-Fock (HF) or Density Functional Theory (DFT) methods. However, manipulation of this equation has been shown to resemble a diffusion equation with a sink term; a problem with stochastic solutions. This approach, called Diffusion Quantum Monte Carlo, is of interest as it achieves chemical accuracy with favorable (N<sup>3</sup>) scaling of computational resources with system size. Here the linear water dimer is treated at the MP2 and M06-2X levels of theory to provide comparison to quintessential techniques of HF and DFT, respectively, with the modified aug-CC-pvtz with Dirac-Fock AREP pseudopotentials. Ground state energies and geometries are reported.

Exploring the linear water-dimer, potential-energy curve using quantum Monte Carlo

251st National Meeting (2016)

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