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NMR

Although VASP does not incorporate core-electrons during total energy calculations, it is still possible to calculate (approximately) the chemical shifts.

The NMR-tool of HIVE extracts the relevant chemical shifts from the OUTCAR file and generates an NMR-spectrum for each of the atomic species in the system. The NMR-spectrum is written as a 2 column text-file which can easily be visualized using excel, xmgrace, gnuplot, ... The options of the tool are controlled via a simple text-file.

Usage:

The NMR function is available in command-line mode only.

> hive.exe NMR OUTCAR InputFile

with

  • OUTCAR : The name of an OUTCAR-formatted file
  • InputFile : A simple text-file containing the parameters. Note that the capitalization has to be followed.
    • INCLUDE_G : Logical indicating if the G=0 contribution is included. [DEFAULT = .TRUE. ]
    • INCLUDE_CORE : Logical indicating if the core contribution is included. [DEFAULT = .TRUE. ]
    • SHAPE : Peak-shape choice. (Delta, Gaussian) [DEFAULT = Gaussian ]
    • SIGMA : Peak width of Gaussian shaped peaks. One value per atomic species (POSCAR definition). [DEFAULT = 1 ppm ]
    • SHIFT : Do the NMR peaks need to be shifted? [DEFAULT = No ]
      • No : No shifting.
      • Species : One value per atomic species
      • Atom : One value for each separate atom.
    • SHIFT_VALUE : real valued shift(s) in ppm if Shift is not "No". [DEFAULT = 0.0 ]
    • STEPSIZE : real valued step-size of the grid on which the spectrum is presented [DEFAULT = 0.1 (ppm)]

To get the most up-to-date information of this function, the build-in manual can accessed the usual way, via the command:

> hive.exe NMR?

Acknowledgment

If you use this tool you should cite the following publication: "UV-Curable Biobased Polyacrylates Based on a Multifunctional 2 Monomer Derived from Furfural" Jules Stouten, Danny E. P. Vanpoucke, Guy Van Assche, and Katrien V. Bernaerts, Macromolecules 53(4), 1388-1404 (2020). DOI: 10.1021/acs.macromol.9b02659

Author

Danny E.P. Vanpoucke