Supplementary data for a paper on IR spectra at coupled cluster accuracy from neural network representations

This repository contains supplementary data supporting the findings of the paper:

"Infrared spectra at coupled cluster accuracy from neural network representations"

Richard Beckmann, Fabien Brieuc, Christoph Schran and Dominik Marx

License

The content of this repository is licensed under the CC-BY-SA-4.0 license. See the file LICENSE for details.

data-set: All coupled cluster dipole training data of the NNP model sorted by cluster size
benchmark: All benchmark coupled cluster calculations to compute the spectra of H5O2+ and 120 reference dipole moments of H13O6+
example-molpro-input: An exemplary Molpro input file for the computation of the coupled cluster dipole moments
model: All parameters of the NN-DMS