Dispersion corrections to density functionals for water aromatic interactions
β Scribed by Zimmerli, Urs; Parrinello, Michele; Koumoutsakos, Petros
- Book ID
- 117996450
- Publisher
- American Institute of Physics
- Year
- 2004
- Tongue
- English
- Weight
- 382 KB
- Volume
- 120
- Category
- Article
- ISSN
- 0021-9606
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## Abstract Density functionals with longβrange and/or empirical dispersion corrections, including LCβΟPBE, B97βD, ΟB97XβD, M06β2X, B2PLYPβD, and mPW2PLYPβD functionals, are assessed for their ability to describe the conformational preferences of AcβAlaβNHMe (the alanine dipeptide) and AcβProβNHMe
The precision of binding energies and distances computed with dispersion-corrected density functional theory (DFT-D) is investigated by propagation of uncertainties, yielding relative uncertainties of several percent. Sensitivity analysis is used to calculate the geometry-dependent relative importan