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• W1934890911 abstract "We demonstrate here conclusively that the variational multiconfiguration Gaussian (vMCG) method converges to the grid based full quantum dynamics multiconfiguration time-dependent Hartree result for a tunnelling problem in many dimensions, using the intramolecular proton transfer in salicylaldimine as a model system. The 13-dimensional model potential energy surface was obtained from Hartree Fock energies with the 6-31G* basis set and the expectation value of the flux operator along the transition mode was used as a benchmark characteristic. As well as showing excellent convergence of the vMCG method on the model surface using a local harmonic approximation and a moderate number of basis functions, we show that the direct dynamics version of the vMCG also performs very well, usually needs the same number of Gaussians to converge, and converges to exact results if those are obtained on an accurately fitted surface. Finally, we make an important observation that the width of the Gaussian basis functions must be chosen very carefully to obtain accurate results with the use of the frozen-width approximation." @default.
• W1934890911 created "2016-06-24" @default.
• W1934890911 creator A5039640966 @default.
• W1934890911 creator A5073473382 @default.
• W1934890911 creator A5089111947 @default.
• W1934890911 date "2015-08-28" @default.
• W1934890911 modified "2023-09-27" @default.
• W1934890911 title "A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer" @default.
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• W1934890911 doi "https://doi.org/10.1063/1.4929478" @default.
• W1934890911 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26328832" @default.
• W1934890911 hasPublicationYear "2015" @default.
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