A method to carry out diffusion Monte Carlo in Eckart Frames is developed and tested. Applications include importance sampling strategies akin to smart darting, and the ability to generate slices of the ground state wave functions along non-radial degrees of freedom. We compare contour plots along the xy plane for the ground state wave functions of the three trimers, Ar3, Ne3, and He3, and distributions for the three heptamers, Ar7, Ne7, and He7, along the z axis.

Diffusion Monte Carlo in Eckart frames

ACS Spring 2022

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