Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer
Abstract
The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of [X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 154, 124112 (2021)] that used an approach tailored for floppy dimers with an analytic dimer Hamiltonian and a non-product basis set including Wigner functions. It is shown in the present work that the GENIUSH black-box-type rovibrational method can approach the performance of the tailor-made computation for the example of the floppy methane-water dimer. Rovibrational transition energies and intensities are obtained in the black-box-type computation with `only' 2-3 times larger basis set sizes and in an excellent numerical agreement in comparison with the more efficient tailor-made approach.
Cite
@article{arxiv.2104.09347,
title = {Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer},
author = {Alberto Martín Santa Daría and Gustavo Avila and Edit Mátyus},
journal= {arXiv preprint arXiv:2104.09347},
year = {2021}
}