ArticleMolecules (Basel, Switzerland)2014
Largely reduced grid densities in a vibrational self-consistent field treatment do not significantly impact the resultingwavenumbers.
Article in Molecules (Basel, Switzerland), 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Benchmarking the Performance of Different Density Functionals for Quantum Anharmonic Vibrational Spectral Calculations.Chemistry, an Asian journal · 2026Article
- Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments.Frontiers in chemistry · 2019Review
- Advances of Vibrational Spectroscopic Technologies in Life Sciences.Molecules (Basel, Switzerland) · 2017Article
- A Review of Mid-Infrared and Near-Infrared Imaging: Principles, Concepts and Applications in Plant Tissue Analysis.Molecules (Basel, Switzerland) · 2017Review
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4 authors.
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Abstract
Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF's underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application.
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