Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer

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 includ...

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Bibliographic Details
Published in:arXiv.org 2021-04
Main Authors: Alberto Martín Santa Daría, Avila, Gustavo, Mátyus, Edit
Format: Article
Language:English
Subjects:
Computation
Dimers
Methane
Online Access:Get full text
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Summary: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 \(D\) 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.
ISSN:2331-8422
DOI:10.48550/arxiv.2104.09347