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Unless otherwise specified, the graphs below are generated by Multiwfn directly, any other external programs are not required, only the file containing wavefunction information is needed as input. Note that these examples only involve tiny functions of Multiwfn!

  1. The 0.08 isosurface of two natural bond orbitals (NBO) of NH2COH, the first one is lone pair of nitrogen, the second one is anti-bonding orbital between carbon and oxygen. The secondary perturbation energy due to their interaction reached about 60kcal/mol.

  2. Contour map of the two NBOs shown above, the drawing plane is perpendicular to molecular plane and passed through both the carbon and nitrogen atoms.

  3. Critical points and bond paths of electron density of imidazole-magnesium porphyrin complex. Some interbasin surfaces are shown as yellow surfaces.

  4. (3, -3) and (3,-1) critical points and corresponding topology path of ELF of pyrazine. The purple spheres beside nitrogen atoms reveal the position of lone pairs, while the purple spheres between neighbouring atoms show that electrons are highly localized in the covalent bond regions.

  5. Spin density of triplet methanamide in the line defined by carbon and oxygen nuclear.

  6. Localized orbital locator (LOL) map of a small part of graphene, isovalue of the contour line is 0.5. The wavefunction of graphene primitive cell is calculated by PBC function of Gaussian, then Multiwfn is used to extend the wavefunction to periodic plane.

  7. Contour map of electrostatic potential of ClF3 in molecular plane, crimson and black lines correspond to positive and negative part, respectively. The bold blue line portrays the van der Waals surface (electron density=0.001 a.u.)

  8. Gradient vector field with contour lines of electron density of uracil in molecular plane.

  9. Color-filled relief map with projection of electron localization function (ELF) of Li6 cluster.

  10. Isosurface map of density difference of water tetramer with respect to its constituent monomers. Red and blue regions correspond to increase and decrease in electron density after formation of the tetramer, respectively.

  11. Isosurface map of LOL-pi function of a segment of carbon nanotube. The favorable delocalization paths of pi electrons are very clearly revealed.

  12. The 0.5 isosurface of reduced density gradient (RDG) of urea crystal. This picture vividly reveals spatial regions and types of weak interactions (green = dispersion interaction, blue = H-bond, brown = weak steric effect). The graph was plotted by VMD based on the data generated by Multiwfn.

  13. Gradient map of electron density with contour lines of magnesium porphyrin. Brown, blue, and orange circles denote (3,-3), (3,-1) and (3,+1) critical points, respectively. Dark brown lines depict bond paths, dark blue lines reveals interbasin path.

  14. Deformation electron density map of magnesium porphyrin. The solid and dash lines represent the regions where electron density is increased and decreased during formation of chemical bonds, respectively.

  15. Total / Partial / Overlap density-of-state (DOS) map of ferrocene. For clarity, isosurfaces of corresponding molecular orbitals were appended on the graph by external tools.

  16. Minima (blue spheres) and maxima (red spheres) of average local ionization energy (ALIE) on van der Waals surface of phenol. The location of minima above and below the conjugated ring perfectly explain the effect of hydroxyl as an ortho-para directing group. Minima 8 (at backside) and 9 correspond to the lone pairs of oxygen.

  17. ESP distribution on van der Waals surface of benzo[a]pyrene diol epoxide (see Struct. Chem., 25, 1521 (2014) for more details). The locations and values of surface minima and maxima of ESP are clearly shown on the graph. This graph was plotted by VMD based on the output of quantitative molecular surface analysis module of Multiwfn.

  18. Deformation density map during pushing two hydrogens with like-spin electron together. To draw the anime, firstly generating wavefunction files of every step, then write a script to invoke Multiwfn to handle them and output corresponding graphs, finally use ImageMagick to combine the graphs to a single .gif anime file.

  19. Two of three 5-center orbitals of B13+ cluster produced by adaptive natural density partitioning (AdNDP) approach.

  20. Orbital interaction diagram of COBH3. CO and BH3 are chosen as fragments 1 and 2, respectively. Solid and dash bars correspond to occupied and unoccupied orbitals, respecitvely. If contribution of a fragment orbital to a complex orbital is larger than 5%, then corresponding two bars are linked, and the contribution value is labelled by red texts. Orbital indices are labelled by blue texts.

  21. ELF basin corresponding to the lone pair of nitrogen in adenine. Light green spheres denote ELF attractors, the labels are attractor indices. By using Multiwfn, integral of any real space space function in the basins can be easily obtained, electric multipole moments and localization/delocalization index can be calculated for the basins.

  22. UV-Vis spectrum plotted by Origin in combination with Multiwfn. The total spectrum is decomposed into contributions from different transitions. This feature makes analysis of nature of the absorption peaks quite easy.

  23. Conformationally averaged ECD spectrum of plumericin directly plotted by Multiwfn. The green, blue, pink and black curves correspond to contribution of four thermally accessible conformations to the weighted spectrum (red curve).