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 $D$ 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.

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Cited by in corpus (8)

• Exact quantum dynamics developments for floppy molecular systems and complexes
• Variational vibrational states of HCOOH
• Vibrational infrared and Raman spectrum of HCOOH from variational computations
• Variational Vibrational States of Methanol (12D)
• CH${}_4\cdot$F${}^{-}$ revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
• Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols
• Methane dimer rovibrational states and Raman transition moments
• Rovibrational computation of H${}_3^{+}$ with permutationally invariant Pekeris coordinates