Performance Of A Black-Box-Type Rovibrational Method In Comparison With A Tailor-Made Approach: Case Study For The Methane-Water Dimer
JOURNAL OF CHEMICAL PHYSICS(2021)
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 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 a twice as large basis set and in excellent numerical agreement in comparison with the more efficient tailor-made approach.
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Key words
rovibrational method,methane–water dimer,black-box-type,tailor-made
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