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Variational quantum approaches for computing vibrational energies of polyatomic molecules
In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …
polyatomic molecules using quantum mechanical, variationally-based approaches. We …
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided …
We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
Vibrational spectroscopy of the water dimer at jet-cooled and atmospheric temperatures
The vibrational spectroscopy of the water dimer provides an understanding of basic
hydrogen bonding in water clusters, and with about one water dimer for every 1,000 water …
hydrogen bonding in water clusters, and with about one water dimer for every 1,000 water …
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
The multiconfigurational time-dependent Hartree (MCTDH) approach facilitates
multidimensional quantum dynamics calculations by representing the wavepacket in an …
multidimensional quantum dynamics calculations by representing the wavepacket in an …
The fourth age of quantum chemistry: molecules in motion
Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models
The paper describes methods and fast computational algorithm for building effective
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …
A nested molecule-independent neural network approach for high-quality potential fits
It is shown that neural networks (NNs) are efficient and effective tools for fitting potential
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
[HTML][HTML] Perspective: Computing (ro-) vibrational spectra of molecules with more than four atoms
In this perspective, I review methods for computing (ro-) vibrational energy levels and
wavefunctions of molecules with more than four atoms. I identify three problems one …
wavefunctions of molecules with more than four atoms. I identify three problems one …
Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions
Due to the ubiquity and importance of water, water dimer has been intensively studied.
Computing the (ro-) vibrational spectrum of water dimer is challenging. The potential has …
Computing the (ro-) vibrational spectrum of water dimer is challenging. The potential has …
Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800 cm− 1
We report the global analysis of methane (12CH4) lines from high resolution rovibrational
spectra including accurate line positions and intensities in the region 0–4800cm− 1. This …
spectra including accurate line positions and intensities in the region 0–4800cm− 1. This …