N C I

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What is new in NCIPLOT-4.0?

  • NCI integrals for quantification
  • Accelerated code with multigrids
  • New input formats (wfx)
  • NCIPLOT enables graphical visualization of NCI in molecules.

    NCIPLOT computes density and reduced density gradient (RDG) on a grid and provides Gaussian-format cube files and VMD scripts for the direct visualization of the results. It can be run using either SCF densities (wfn input files) or promolecular densities (xyz input files), which makes it applicable to large biosystems.

    If you use this program, please cite us as:

    • Erin R. Johnson, Shahar Keinan, Paula Mori-Sanchez, Julia Contreras-Garcia, Aron J. Cohen, and Weitao Yang, J. Am. Chem. Soc. 2010, 132, pp 6498-6506.
    • J. Contreras-Garcia, E. R. Johnson, S. Keinan, R. Chaudret, J-P. Piquemal, D. N. Beratan, and W. Yang. J. Chem. Theory Comput. 2011, 7, pp 625-632.
    Several programs are now available depending on your type of calculation (and even from experimental densities). Please check: