Multiwfn -- A Multifunctional Wavefunction Analyzer
Project leader: Tian Lu (卢天)
Beijing Kein Research Center for Natural Sciences (北京科音自然科学研究中心)

Bug reporting, any question or recommend please contact:

Download link

Development version: 3.3.8, last update: 2015-Aug-31
Multiwfn_3.3.8(dev)_bin_win.rar, Multiwfn_3.3.8(dev), Multiwfn_3.3.8(dev), Manual_3.3.8(dev).pdf

The latest formal version is 3.3.7 (release date: 2015-Mar-22)
Software manual (with tutorials in Chapter 4): Manual_3.3.7.pdf
Excutable file for Windows: Multiwfn_3.3.7_bin_win.rar
Excutable file for Linux:
Excutable file for Mac OS X:
Hint: For beginners, it is strongly suggested to use Windows version. A few functions of Linux or Mac OS X version are limited, and users may need to manually install some additional files in order to run Linux or Mac OS X version (see Section 2.1 of the manual)

Source code for Windows (including all files needed by compiling under Intel Visual Fortran 12.0.0) Multiwfn_3.3.7_src_win.rar
Source code for Linux (including all files needed by compiling under Intel Fortran compiler 12.1.0)
Source code for Mac OS X (including all files needed by compiling under Intel Fortran compiler 13.0.2)


To download older versions, click "Downloads" tab and select corresponding version at righthand side. To download all the slideshows presented in Multiwfn workshop 2013, click "DOWNLOADS" tab and select "Multiwfn workshop 2013 slideshows". They can also be downloaded at the mirrow link:

Recent update history

For full update history since version 2.0.1, see UpdateHistory.txt

Version 3.3.8 (In development)
  • Local DOS now can be plotted, see Section 3.12.4 for detail and Section 4.10.2 for example. LDOS can be drawn in terms of DOS curve for a point or color-filled map for a set of points in a given line.
  • Option 6 is added to CDA module, by which contribution of each fragment orbital pair to d,b,r terms of CDA can be printed, this greatly faciliates analysis of interaction between fragment orbitals.
  • When performing topology analysis for electron density in main function 2, the option 0 now clearly show the correspondence between each (3,-3) CP and nucleus.
  • Option 19 is added to main function 11, which is used to convert Raman activities to intensities, see Section 3.13.1 for discussion about the difference between activities and intensities.
  • Option 20 is added to main function 11, which is used to manually modify strength data. This option is useful if you would like to plot fluorescence spectrum, in this case you need to set oscillator strength of all transitions except for the lowest excitation to zero (Kasha's rule).
  • A new suboption (9) is added to option -1 of topology analysis module. By making use of this option, during the critical point (CP) searching, only the CP with value within user-defined range will be reserved, and thus unnecessary CPs could be ignored.
  • Subfunction 10 of main function 200 now can be directly used to calculate various kinds of integral for two specific orbitals.
  • Subfunction 5 of main function 100 is extended, now the overlap between alpha orbitals and the counterpart beta orbitals are allowed to be directly obtained (i.e. the off-diagonal terms will not be evaluated to significantly reduce cost).
  • Option 5 in subfunction 1 of main function 18 now is also able to decompose both transition electric and magnetic dipole moments to basis function and atom contributions.
  • In fragment definition interface of DOS plotting and orbital composition analysis modules, when using "cond" method to add wanted basis functions, the P,D,F,G,H shells can be directly selected.
  • The quality of relief map for some real space functions is improved.
  • Fixed a small bug in loading .xyz file.
  • Fixed a small bug in locating settings.ini file via Multiwfnpath environment variable.
  • Expired links containing "" in old version of manual have been updated.
  • ICSS module (Subfunction 4 of main function 200) now works for G09 D.01. The older version crashes because G09 D.01 changed output format of NMR task.

Version 3.3.7 (Release date: 2015-Mar-22)
  • Subfunction 11 is added to main function 200, which is used to calculate center, the first and second moments of a real space function, see Section 3.200.11 of Multiwfn manual for detail.
  • The 54th user-defined function is added, see manual.
  • If irreducible representation of MOs are properly recorded in .molden file, then in the option 35 of main function 6, one can choose if discarding contribution of some irreducible representations in succeeding analyses. See Section 3.8 of the manual for detail.
  • Main function 11 now can plot UV-Vis, IR, Raman and ECD spectra directly based on output file of ORCA program.
  • The output file tda.dat of Grimme's sTDA program ( now can be used as input file of main function 11 to plot UV-Vis and ECD spectra. The sTDA method reduces the computational cost of the electronic excitation part of TDDFT calculation by about two or three orders of magnitude.
  • In the fragment definition interface of DOS plotting module, the fragment setting now can be import from or export to plain text file.
  • The output of function 5 of main function 100 is adjusted and becomes more readable.
  • Option -5 is added to fuzzy analysis module, which is used to define the atoms to be integrated (in function 1) and for which the atomic multipole moments will be evaluated (in function 2).
  • Function 7 of main function 200 is improved, which is used to parse the (hyper)polarizability output of Gaussian09. Now, when multiple frequencies are specified in frequency-dependent "polar" task, the users can make Multiwfn parse the result at specific frequency. In addition, parsing Beta(-w;w,0) or Beta(-2w;w,w) can be fully controlled by users.
  • Molden input file with SP shells is supported.
  • If pure Gauss functions are involved in open-shell calculation and the corresponding NBO plot file is used as input, the label of orbital type of the orbitals will be slightly incorrect, this bug has been fixed.
  • When loading .xyz file the elements with two letters may be erroneously determined, this bug has been fixed.
  • Not all legends of defined fragments can be normally shown in PDOS map, this bug has been fixed.
  • Sometimes when visualizing isosurface there is an annoying vertical color strip at the boundary of the visible region, this problem has been solved.
  • For Mac OSX, the segmentation fault due to stack memory flow when loading large system is solved.

Version 3.3.6 (Release date: 2014-Nov-20)
  • The capacity of function 10 in main function 200 has been substantially extended. Now it can output electric/magnetic dipole moment, velocity, kinetic energy and overlap integrals between molecular or other kinds of orbitals. At the same time, the bug of magnetic dipole moment integrals has been fixed.
  • Sections 4.A.5 and 4.1.2 are added to the manual, the former summarized the methods for studying weak interactions in Multiwfn, the latter discussed how to make use of ESP at nuclear positions to predict electrostatic dominated weak interaction energies.
  • Option -9 is added to post-process menu of main function 4, by which you can plot the graph only for the regions around interesting atoms.
  • Bond degree parameter E(r)/rho(r) is added as the 17th user-defined function, see J. Chem. Phys., 117, 5529 (2002) for detail.
  • Fixed a crashing problem when visualizing orbitals via main function 0 in Linux environment.
  • Parameter "imodlayout" is added to settings.ini. If in Windows environment the orbital list of main function 0 cannot be fully shown, then you can set it to 1 to use alternative layout to solve the problem.

Version 3.3.5 (Release date: 2014-Aug-12)
  • The potential acting on one electron in a molecule (PAEM) has been supported as the 33 and 34th user-defined functions, see corresponding part in Section 2.7 of the manual for detail. In addition, the PAEM-MO analysis proposed in JCC, 35, 965(2014) now can be realized in Multiwfn, which is a method used to distinguish covalent and non-covalent interactions, see Section 4.3.3 for example.
  • Composition of AdNDP orbitals can be analyzed. See the example in Section 4.14.3.
  • User-defined function 39 is added, which is used to calculate electrostatic potential without contribution of a specific nucleus, and was shown to be useful for studying pKa and interaction energy of hydrogen, halogen and dihydrogen bonds. See corresponding description in Section 2.7.
  • User-defined function 38 is added, which is the angle between the second eigenvector of Hessian of electron density and the vector perpendicular to the plane defined by option 4 of main function 1000. In J. Phys. Chem. A, 115, 12512 (2011) this quantity along bond paths was used to reveal π interaction.
  • The color of atom spheres in 3D plots now can be adjusted by users. The path of the file recording element color settings is specified by "atmcolorfile" parameter in settings.ini file. See its comment for detail.
  • The NBO plot files outputted by NBO 6 are supported.


Multiwfn is an extremely powerful wavefunction analysis program, supports almost all of the most important wavefunction analysis methods. Multiwfn is free, open-source, high-efficient, very user-friendly and flexible. Windows (32/64bit XP/Vista/7/8), 64bit Linux and Mac OS X platforms are supported. All versions can be downloaded at Multiwfn official website Multiwfn accepts several kinds of files for inputting wavefunction information: .wfn/.wfx (Conventional / Extended PROAIM wavefunction file), .molden (Molden input file), .31~.40 (NBO plot file), .fch (Gaussian formatted check file). Other file types such as Gaussian .cub file, DMol3 .grd file, .pdb, .xyz file and plain text file are acceptable for specific functions.
  • Special points of Multiwfn
    • (1) Comprehensive functions. Almost all of the most important wavefunction analysis methods (except for NBO methods) are supported by Multiwfn.
    • (2) Very user-friendly. Multiwfn is designed as an interactive program, prompts shown in each step clearly instructs users what should do next, Multiwfn also never print obscure messages, hence there is no any barrier even for beginners. Besides, there are more than 70 tutorials in the manual, which would be very helpful for new users.
    • (3) High efficiency. The code of Multiwfn is substantially optimized. Most parts are parallelized by OpenMP technology. For time-consuming tasks, the efficiency of Multiwfn exceeds analogous programs significantly. Meanwhile, the memory requirement is very low.
    • (4) Results can be visualized directly. A high-level graphical library DISLIN is invoked internally and automatically by Multiwfn for visualizing results, most of plotting parameters are controllable in an interactive interface. Thus the procedure of wavefunction analysis is remarkably simplified, especially for studying distribution of real space functions.
  • Main functions of Multiwfn
    • 1) Showing molecular structure and viewing orbitals (MO, NBO, natural orbital, etc.).
    • 2) Outputting all supported real space functions at a point.
    • 3) Outputting real space function in a line and plot it as curve map.
    • 4) Outputting real space function in a plane and plot it as graph. Supported graph types include filled-color map, contour map, relief map (with/without projection), gradient map, vector field map.
    • 5) Outputting real space function in a spatial scope, data can be exported to Gaussian-type grid file (.cub) and can be visualized as isosurface.
    • 6) For the calculation of real space functions in one-, two- and three-dimensions, user can define the operations between the data generated from multiple wavefunction files. Therefore one can calculate and plot such as Fukui function, dual descriptor and density difference very easily. Meanwhile promolecule and deformation properties for all real space functions can be calculated directly.
    • 7) Topology analysis for electron density (AIM analysis), Laplacian, ELF/LOL etc. Critical points and gradient paths can be searched and visualized in terms of 3D or plane graph. Interbasin surfaces can be drawn. Values of real space functions can be calculated at critical points or along topology paths.
    • 8) Checking and modifying wavefunction. For example print orbital and basis function information, manually set orbital occupation number and type, translate and duplicate system, discard wavefunction information from specified atoms.
    • 9) Population analysis. Hirshfeld, VDD, Mulliken, Löwdin, Modified MPA (including three methods: SCPA, Stout & Politzer, Bickelhaupt), Becke, ADCH (Atomic dipole moment corrected Hirshfeld), CHELPG, Merz-Kollmann and AIM methods are supported.
    • 10) Orbital composition analysis. Mulliken, Stout & Politzer, SCPA, Hirshfeld, Becke and natural atomic orbital (NAO) methods are supported to obtain orbital composition.
    • 11) Bond order analysis. Mayer bond order, multi-center bond order (up to 12-centers), Wiberg bond order in Löwdin orthogonalized basis and Mulliken bond order are supported. Mayer and Mulliken bond order can be decomposed to orbital contributions.
    • 12) Plotting Total/Partial/Overlap population density-of-states (TDOS, PDOS, OPDOS), up to 10 fragments can be very flexibly and conveniently defined. Local DOS (LDOS) can also be plotted for a point as curve map or for a line as color-filled map.
    • 13) Plotting IR/Raman/UV-Vis/ECD/VCD spectrum. Abundant parameters (broadening function, FWHM, etc.) can be determined by users, individual contribution from each transition to the spectrum can be studied.
    • 14) Quantitative analysis of molecular surface. Surface properties such as surface area, enclosed volume, average value and std. of mapped functions can be computed for the whole molecular surface or for local surface; local minima and maxima of mapped functions on the surface can be located. Becke and Hirshfeld surface analysis are also supported.
    • 15) Processing grid data (can be loaded from .cub/.grd or generated by Multiwfn). User can perform mathematical operations on grid data, set value in certain range, extract data in specified plane, plot integral curve, etc.
    • 16) Adaptive natural density partitioning (AdNDP) analysis. The interface is interactive and the AdNDP orbitals can be visualized directly.
    • 17) Analyzing real space functions in fuzzy atomic spaces (defined by Becke or Hirshfeld). Integral of selected real space function in atomic spaces or in overlap regions of atomic spaces, atomic multipole moments, atomic overlap matrix (AOM), localization and delocalization index (DI), condensed linear response kernel, multi-center DI, as well as four aromaticity indices, namely FLU, FLU-pi, PDI and PLR can be computed.
    • 18) Charge decomposition analysis (CDA) and extended CDA analysis. Orbital interaction diagram can be plotted. Infinite number of fragments can be defined.
    • 19) Basin analysis. Attractors can be located for any real space function, corresponding basins can be generated and visualized at the same time. Any real space function can be integrated in the generated basins. Electric multipole moments, orbital overlap matrix, localization index and delocalization index can be calculated for the basins.
    • 20) Electron excitation analysis, including: Visualizing and analyzing hole-electron distribution, transition density, transition electric/magnetic dipole moment and charge density difference; analyzing charge-transfer by the method proposed in JCTC,7,2498; plotting transition density matrix as color-filled map; calculating delta_r index to reveal electron excitation mode; calculating transition dipole moments between all excited states.
    • 21) Other useful functions or utilities involved in quantum chemistry studies: Weak interaction analysis via RDG method (including fluctuation environment analysis); plotting scatter map for two functions in specific spatial scope; integrating a real space function over the whole space by Becke's multi-center method; evaluating overlap integral between alpha and beta orbital; monitoring SCF convergence process; generating Gaussian input file with initial guess from converged wavefunction or multiple fragment wavefunctions; calculating van der Waals volume; calculating HOMA and Bird aromaticity indices; calculating LOLIPOP index; calculating intermolecular orbital overlap; Yoshizawa's electron transport route analysis; calculating atomic and bond dipole moment in Hilbert space; plotting radial distribution function for real space functions; plotting iso-chemical shielding surface (ICSS); calculating overlap integral between orbitals in two different wavefunctions; parsing output of (hyper)polarizability task of Gaussian; calculating polarizability and 1st/2nd/3rd hyperpolarizability by sum-over-states (SOS) method, outputting various kinds of integrals between orbitals; calculating center, the first and second moments and radius of gyration for a real space function, etc.
  • The real space functions supported by Multiwfn
    • 1 Electron density
    • 2 Gradient norm of electron density
    • 3 Laplacian of electron density
    • 4 Value of orbital wavefunction
    • 5 Electron spin density
    • 6 Hamiltonian kinetic K(r)
    • 7 Lagrangian kinetic G(r)
    • 8 Electrostatic potential from nuclear / atomic charges
    • 9 Electron localization function (ELF) defined by Becke and the one defined by Tsirelson
    • 10 Localized orbital locator (LOL) defined by Becke and the one defined by Tsirelson
    • 11 Local information entropy
    • 12 Total electrostatic potential (ESP)
    • 13 Reduced density gradient (RDG)
    • 14 Reduced density gradient with promolecular approximation
    • 15 Sign(lambda2)*rho (The product of the sign of the second largest eigenvalue of electron density Hessian matrix and electron density)
    • 16 Sign(lambda2)*rho with promolecular approximation
    • 17 Exchange-correlation density, correlation hole and correlation factor
    • 18 Average local ionization energy
    • 19 Source function
    • 20 Many other useful functions, such as potential energy density, electron energy density, shape function, local temperature, linear response kernel, local electron affinity, numerous DFT exchange-correlation potential, Fisher information entropy, steric energy/potential/charge, PAEM and so on.
Multiwfn also provides a custom function, the code can be easily filled by users to further extend the capacity of Multiwfn.

Citing & Donating Multiwfn

The one of the best ways to support us to further develope and maintain Multiwfn is to cite related papers
  • Original paper of Multiwfn, must be cited if Multiwfn is used: Tian Lu, Feiwu Chen, J. Comp. Chem. 33, 580-592 (2012)
  • If quantitative molecular surface analysis module of Multiwfn is involved in your work, also citing this paper is requested: J. Mol. Graph. Model., 38, 314-323 (2012)
  • If orbital composition analysis module of Multiwfn is involved, citing this paper is recommended but never compulsory: Tian Lu, Feiwu Chen, Calculation of Molecular Orbital Composition, Acta Chim. Sinica, 69, 2393-2406 (2011) (in Chinese)
Another best way to support Multiwfn is making financial donation, there are three ways:
  • paypal_logo.png Transfer via Paypal, account:
  • Transfer to the developer account at BANK OF CHINA (中国银行), name: Tian Lu (卢天), serial no.: 6216610100002728380
  • Transfer via ZhiFuBao (支付宝), account:
Please then inform your transfer information to us by sending an E-mail to, then your name will appear on the contributor list. Any amount of donation is accepted and will be greatly appreciated by the developer!

Although Multiwfn does not have any financial support from academic organizations or goverment, Multiwfn will be free-of-charge and open-source forever for academic users!

Related resources and posts

Multiwfn_logo.png 362KB, high resolution logo of Multiwfn (1306*1228)
Multiwfn_poster.jpg 715KB, presented at the 28th CCS congress (2012, Apr, 13-16)
art_card1.jpg art_card2.jpg art_card3.jpg. Art work of Multiwfn.

"The significance, functions and uses of multifunctional wavefunction analysis program Multiwfn" (in Chinese)

"Tips for getting start with Multiwfn" (in Chinese)

Slideshow "An introduction to Multiwfn 3.0" (111p): An introduction to Multiwfn 3.0.ppt

Slideshow "A brief introduction to Multiwfn and wavefunction analysis" (261p, in Chinese, used in the talk at Hunan Normal University on 2014-Jun-19): brief_intro.part1.rar brief_intro.part2.rar

Slideshow ”Predicting reactive sites" (50p) Predicting reactive sites_EN.pdf

Tutorial Drawing ELF isosurfaces with different colors for different domains.pdf (in English), in which I showed how to use Chimera in combination with Multiwfn to plot ELF isosurfaces with different colors for different domains. The graph obtained in this manner is ideal for publication purpose.

Tutorial "Studying the variation of electronic structure along the IRC path of DA adduction" (in English), in which I showed how to plot Mayer bond order curve and make animation of ELF isosurface to illustrate the variation of electronic structure in Diels-Alter reaction. The pdf file of this tutorial and related files can be download here: IRCtutorial.rar

Tutorial "Plotting electrostatic potential colored molecular surface map with ESP surface extrema via Multiwfn and VMD" plotESPsurf.pdf

"An overview of the weak interaction analysis methods supported by Multiwfn" (in Chinese. Section 4.A.5 of the manual in fact is the condensed version of this post)

"Using Multiwfn to visualize molecular orbitals" (in Chinese)

"Calculating dipole moment of each orbital" (in Chinese)

"Using Multiwfn to calculate polarizability and hyperpolarizability based on sum-over-states method" (in Chinese)

"Using Multiwfn to analyze the polarizability and hyperpolarizability outputted by Gaussian09" (in Chinese)

"Using Multiwfn to plot IR, Raman, UV-Vis, ECD and VCD spectra" (in Chinese)

"Utilizing Multiwfn to calculate transition dipole moment between the excited states outputted by Gaussian" (in Chinese)

"Using Multiwfn to study aromaticity by drawing iso-chemical shielding surfaces" (in Chinese)

"Drawing AIM topological analysis diagram by combinely using Multiwfn and VMD" (in Chinese)

"Studying chemical reaction process via curve map of bond order and anime of ELF/LOL/RDG isosurface" (in Chinese)

"Using Multiwfn and VMD to analyze and plot electrostatic potential on molecular surface" (in Chinese)

"Using Multiwfn to study weak interaction in molecular dynamics" (in Chinese)

"Using Multiwfn to perform basin analysis for electron density, ELF, electrostatic potential, density difference and other functions" (in Chinese)

"The methods for measuring aromaticity and their calculations in Multiwfn" (in Chinese)

"Using Multiwfn to perform charge decomposition analysis (CDA) and plotting orbital interaction diagram" (in Chinese) detailedly introduced the theory and usage of CDA module of Multiwfn

"Display and calculation of intermolecular orbital overlap" (in Chinese) proposed a novel approach to visualize intermolecular orbital overlap, and described how to use Multiwfn to calculate the overlap integral.

"Using quantitative molecular surface analysis function of Multiwfn to predict reactive site and analyze intermolecular interaction" (in Chinese)

"Using Multiwfn to draw atomic orbitals, study atomic shell structures and the influence of relativistic effects" (in Chinese)

"Study multi-center bonds by AdNDP approach as well as ELF/LOL and multi-center bond order" (in Chinese) detailedly introduced the usage of AdNDP module in Multiwfn by practical example, meanwhile similarities and differences between AdNDP, ELF/LOL and multi-center bond order methods are compared.

"Plotting transition density matrix graph to analyze electronic transition" (in Chinese)

"On the calculation methods of orbital composition" (in Chinese) deeply discussed pros and cons of various calculation methods of orbital composition, the usage of orbital composition analysis module of Multiwfn are described in detail.

"Using Multiwfn to plot NBO and related orbitals" (in Chinese)

"Using Multiwfn to plot difference map for electron density" (in Chinese)

"Using Multiwfn to perform topology analysis and calculate angle of lone pairs" (in Chinese)

"Visual research of weak interaction by Multiwfn" (in Chinese) detailed the analysis method of weak interaction by using reduced density gradient (RDG) and sign(lambda2)*rho function, a lot of instances were given.

"Visual research of electron localization" (in Chinese) graphically introduced ELF, LOL and laplacian function by using Multiwfn.

"Making anime to analyze electron structure characteristic" (in Chinese) introduced how to create anime by using Multiwfn and shell script.

By using molden2aim program written by W. Zou, Molden input files can be converted to .wfn format, which is best supported by Multiwfn. For detail please visit and consult Section 5.1 of Multiwfn manual.

The VMwfn written by Cheng Zhong is an utility for Multiwfn, which is able to conveniently generate a batch of cube files and render them as isosurface maps by means of VMD and POVRAY. For detail please visit


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 a very small part of functions of Multiwfn!

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.


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


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


(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 each two atoms shows that electrons are highly localized in the covalent bond regions.


Spin density in the line defined by carbon and oxygen nuclei of triplet state methanamide.


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.


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 shows the van der Waals surface (electron density=0.001, which is defined by Bader)


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


Filled color relief map with projection map of ELF (Electron localization function) of Li6 cluster


The 0.5 isosurface of reduced density gradient (RDG) of urea crystal. This picture vividly reveals region and type of all weak interactions (green=vdW interaction, blue=H-bond, brown=weak steric effect). Plotted by VMD based on the data generated by Multiwfn.


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, deep brown lines depict bond paths, deep blue lines reveals interbasin path.


Deformation electron density map of magnesium porphyrin, the solid lines represent the region in which electron density increased during chemical bond formation, the dash lines represent the region that density decreased.


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.


Minima (blue spheres) and maxima (red spheres) of average local ionization energy on van der Waals surface of phenol. The location of minima above and below the conjugated ring perfectly explained the effect of hydroxyl as a ortho-para directing group. Minimum 8 (at back) and 9 correspond to the easily polarized lone pair of oxygen.


ESP distribution on van der Waals surface of benzoapyrene diol epoxide (see Struct. Chem., 25, 1521 (2014) for more details). The positions and values of surface minima and maxima of ESP are shown on the graph. This graph was plotted by VMD based on the output of quantitative molecular surface analysis module of Multiwfn. If you would like to plot a similar graph, please consult plotESPsurf.pdf


Deformation density map during pushing two hydrogens with like-spin electron together (please refresh the page if the anime cannot be properly played). To draw the anime, generate wavefunction files of each step first, then write a script to invoke Multiwfn to process them and output corresponding graphs, finally use ImageMagick to combine graphs to gif anime file.


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


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


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


UV-Vis spectrum plotted by Multiwfn+Origin. The total spectrum is decomposed into contributions from different transitions. This feature makes the analysis of the nature of the absorption peaks much easier.


TODO list

Support Atomic-Orbital-Symmetry Based sigma, pi and delta Decomposition Analysis of Bond Orders (Version 3.4)
Support calculating charge transfer integral (Version 3.4)
Support ADF, Crystal09, and the first-principle programs using plane-wave basis-set
Support distributed multipole analysis (DMA)
Support orbital localization method
Improve the speed of ESP calculation
Support the topology analysis that purely based on grid data (using tricubic interpolation)


The author thanks following users (in no particular order), who provided valuable suggestions or reported bugs, users' feedbacks are very important for the development of Multiwfn.
Théo Piechota Gonçalves; lip; Tsuyuki Masafumi; + - * /; Jingsi Cao; Jean-Pierre Dognon; Shubin Liu; Shuchang Luo; Xunlei Ding; Daniele Tomerini; Sergei Ivanov; Cheng Zhong; Can Xu; GuangYao Zhou; HaiBin Li; jsbach; Beefly; Emilio Jose Juarez-Perez; YangChunBaiXue; XinYing Li; Yang Yang; Andy Kerridge; junjian; JinYun Wang; Zhuo Yang; LiYan Wang; DongTianLiDeJiaoYang; FangFang Zhou; YingHui Zhang; ShuChang Luo; YuYang Zhu; Arne Wagner; Dongdong Qi

The following donators are greatfully acknowledged (in no particular order):
Fugui Xiao (肖富贵), Qing Song (宋青), Yifan Yang; Changli Cheng; Min Xia; Hanwen Cao

Specially thanks to my wives Mio Akiyama(秋山澪) and Azusa Nakano(中野梓) in nijigen world!

The papers used or cited Multiwfn

The papers are sorted according to publication date, the first 700 are listed in pub_1-700.txt

701 Oriana Brea, Otilia Mó, Manuel Yáñez, et al., Creating σ-Holes through the Formation of Beryllium Bonds, Chem.-Eur. J. (2015)

702 QIU Xinhong, Keiko SASAKI, Removal mechanism of polymeric borate by calcined layered double hydroxides containing different divalent metals, Colloid. Surf. A (2015)

703 Chun-Yang Pan, Yuan-Zhang Luo, Da-Guang Li, et al., Synthesis, Structure, Property of a Templated Borate HdmpipB5 O6 (OH)4, J. Clus. Sci. (2015)

704 Hongcun Bai, Ping Xue, Jia-Yuan Tao, et al., Silicon doping on nanotubular fullerene D5h-C90 from first principlesk Comp. Theor. Chem. (2015)

705 Zoltan Varga, Donald G. Truhlar, Singlet–triplet competition in the low-lying energy states of C4 O4−n S n (n = 1–3) molecules, Struct. Chem. (2015)

706 Gregorio Garcia, Mert Atilhan, Santiago Aparicio, Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids II: A DFT Analysis on the Interaction Mechanism, J. Phys. Chem. B (2015)

707 Xinying Li, Zhen-duo Geng, Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I), J. Mol. Model. (2015)

708 Matthew C. Zoerb, Jane S. Henderson, Starla D. Glover, Electron Dynamics and IR Peak Coalescence in Bridged Mixed Valence Dimers Studied by Ultrafast 2D-IR Spectroscopy, J. Phys. Chem. B (2015)

709 Debdutta Chakraborty, Pratim Kumar Chattaraj, Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions, Mol. Phys. (2015)

710 Xueli Zhang, Xuedong Gong, Theoretical Investigation of Rare Gas Adsorption on and inside the B Doped Carbon Nanotubes by DFT, QTAIM and NBO, RSC Adv. (2015)

711 Hai-Ling Yu, Bo Hong, Ning Yang, Hong-Yan Zhao, Nonlinear optical properties of rhenium (I) complexes: influence of the extended π-conjugated connectors and proton abstraction, J. Mol. Graph. Model. (2015)

712 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, DFT Investigation and Molecular Dynamic Simulation on the Selective Complexation of Cis-Cyclic Nanopeptides with Alkaline Earth Metal Ions, Sensor. Actuat. B-Chem. (2015)

713 Tingting You, Xiu Liang, Yukun Gao, A computational study on surface-enhanced Raman spectroscopy of para-substituted Benzenethiol derivatives adsorbed on gold nanoclusters, Spectrochim. Acta A (2015)

714 Renqing Lü, Yuxin Zhao, Jin Lin, Xin Zhao, Effective Utilization of Noncovalent Interaction Descriptor in BX3-Lewis Base Complexes: A Determination of Adduct/van der Waals Complexes and Reassessment of the BX3 Acid Strength Order, Chem. Phys. Lett. (2015)

715 Elijah G Schnitzler, Mohammad Reza Poopari, Yunjie Xu, Wolfgang Jaeger, Rotational spectroscopy of methyl benzoylformate and methyl mandelate: structure and internal dynamics of a model reactant and product of enantioselective reduction, Phys. Chem. Chem. Phys. (2015)

716 Supriya Ghosh, Javix Thomas, Wenyuan Huang, Yunjie Xu, Wolfgang Jäger, Rotational Spectra of Two Hydrogen-Bonded Methyl Salicylate Monohydrates: Relative Stability and Tunneling Motions, J. Phys. Chem. Lett. (2015)

717 Sheng-Xian Xu, Jing-Lan Wang, Feng Zhao, Hong-Ying Xia, Yi-bo Wang, Copper(I) complexes of phenanthrolineimidazole ligands: structures, photophysical properties, and quantum chemical studies, Transit. Metal Chem. (2015)

718 Hui Zhou, Junhao Jiang, Qihua Jiang, Ping Deng, Theoretical analysis on the ECD spectrum of L-Thr-TPPFe(II), Computers and Applied Chemistry, 32, 587 (2015)

719 N. R. Sapkota, J. J. Nakarmi, First-Principles Study of Arsenic Atom, Its Irons and Molecule, Himalayan Physics, 5, 17 (2014)

720 Yi-Jun Guo, Hong Zheng, Tao Yang, et al., Theoretical Insight into the Ambiguous Endohedral Metallofullerene Er3C74: Covalent Interactions among Three Lanthanide Atoms, Inorg. Chem. (2015)

721 Jianhui Lan, Cong-Zhi Wang, Qunyan Wu, et al., A Quasi-Relativistic DFT Study of the Actinyl(VI, V) (An= U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine and Furan Subunits, J. Phys. Chem. A (2015)

722 Pei Yu, Fengying Zhang, Ming Li, Rongxing He, Influence of position of auxiliary acceptor in D–A–π–A photosensitizes on photovoltaic performances of dye-sensitized solar cells, J. Mater. Sci. (2015)

723 Italo Curvelo Anjos, Gerd Bruno Roch, A topological assessment of the electronic structure of mesoionic compounds, J. Comp. Chem. (2015)

724 Gregorio García, Mert Atilhan, Santiago Aparicio, The impact of charges in force field parameterization for molecular dynamics simulations of deep eutectic solvents, J. Mol. Liq., 211, 506 (2015)

725 Fuxing Kang, Xiaojie Hu, Juan Liu, Yanzheng Gao, Noncovalent Binding of Polycyclic Aromatic Hydrocarbons with Genetic Bases Reduces the in-vitro Lateral Transfer of Antibiotic Resistant Genes, Environ. Sci. Technol. (2015)

726 Fenggang Liu, Maolin Zhang, Hongyan Xiao, et al., Auxiliary donor for tetrahydroquinoline-containing nonlinear optical chromophores: enhanced electro-optical activity and thermal stability, J. Mater. Chem. C (2015)

727 Yi-Meng Yang, Hai-Zhu Yu, Xiao-Hui Sun, Zhi-Min Dang, Density functional theory calculations on S―S bond dissociation energies of disulfides, J. Phys. Org. Chem. (2015)

728 Xueli Zhang, Xuedong Gong, DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO, J. Mol. Model. (2015)

729 Guohua Zhang, Weiyu Xie, Yun Chen, Fang Liu, Chuntian Chen, The Effect of Doping and Confinement on the Adsorption of Pt on CNTs upon Be, B, N and O Doping: A Theoretical Study, J. Inorg. Organomet. P. (2015)

730 Anil Kumar, Jonathan A. Walker, David M. Bartels, Michael D. Sevilla, A Simple ab Initio Model for the Hydrated Electron That Matches Experiment, J. Phys. Chem. A (2015)

731 Javix Thomas, Xunchen Liu, Wolfgang Jäger, Yunjie Xu, Unusual H-bond Topology and Bifurcated H-bonds in the 2-Fluoroethanol Trimer, Angew. Chem. Int. Edit. (2015)

732 K. F. Andriani, G. F. Caramori, A. Muñoz-Castro, F. G. Doro, The influence of L ligands on the {RuNO}6/7 bonding situation in cis-Ru(NO)(NO2)L1–4q complexes: a theoretical insight, RSC Adv. (2015)

733 Dong Chen, Zhichao Wei, Bo Liu, An insight into hydration structure of sodium glycinate from ab initio quantum chemical study, J. Mol. Model. (2015)

734 R PARAJULI, E ARUNAN, X-H⋯C hydrogen bonds in n -alkane-HX (X = F, OH) complexes are stronger than C-H⋯X hydrogen bonds, J. Chem. Sci. (2015)

735 Junjian Miao, Bo Song, Yi Gao, Is Aerogen-π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18? Chem.-Asian J. (2015)

736 Jimena Ospina, Raquel Gutiérrez-Abad, Silvia Lope-Piedrafita, et al., Stereoselective synthesis of highly branched chiral cyclobutane-cored triamines and their conjugation to Gd-DOTA, Tetrahedron (2015)

737 Sukanta Mondal, Manas Ghara, Pratim Kumar Chattaraj, Hydrogen Trapping Potential of (HF)m(m = 1 - 8) and (H2O)n(n = 1 - 10) Clusters, Comp. Theor. Chem. (2015)

738 Lan-Qin Chai, Jian-Yu Zhang, Li-Chuan Chen, Yao-Xin Li, Li-Jian Tang, Synthesis, crystal structure, spectroscopic properties and DFT calculations of a new Schiff base-type Zinc(II) complex, Res. Chem. Intermed. (2015)

739 Abhishek Shahi, E Arunan, Microwave Spectroscopic and Theoretical Investigations of the Strongly Hydrogen Bonded Hexafluoroisopropanol•••Water Complex, Phys. Chem. Chem. Phys. (2015)

740 Han Wu, Qunyan Wu, Congzhi Wang, et al., Theoretical Insights into the Separation of Am(III) over Eu(III) with PhenBHPPA, Dalton Trans. (2015)

741 Debashis Sahu, Bishwajit Ganguly, In Silico Studies on the Origin of Selective Uptake of Carbon dioxide with Cucurbit7uril Amorphous Material, RSC Adv. (2015)

742 Olga V. Dorofeeva, Oxana N. Ryzhova, Valery P. Sinditskii, Enthalpy of formation of guanidine and its amino and nitro derivatives, Struct. Chem. (2015)

743 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Pnicogen-pnicogen interactions in O2XP:PH2Y complexes (X=H, F, CN; Y= H, OH, OCH3, CH3, NH2), Chem. Phys. Lett. (2015)

744 Qi Liang Lu, Shou Guo Huang, Yi De Li, et al., Alkali and alkaline-earth atom-decorated B38 fullerenes and their potential for hydrogen storage, Int. J. Hydrogen Energ. (2015)

745 Natalia Curado, Mario Carrasco, Eleuterio Álvarez, et al., Lithium Di- and Trimethyl Dimolybdenum(II) Complexes with Mo-Mo Quadruple Bonds and Bridging Methyl Groups, J. Am. Chem. Soc. (2015)

746 Gregorio Garcia, Mert Atilhan, Santiago Aparicio, Theoretical Study of Renewable Ionic Liquids in Pure State and with Graphene and Carbon Nanotubes, J. Phys. Chem. B (2015)

747 Congzhi Wang, John Gibson, Jianhui Lan, et al., Actinide (An = Th-Pu) Dimetallocenes: Promising Candidates for Metal-Metal Multiple Bonds, Dalton Trans. (2015)

748 Shaoze Zhang, Zhaoqiang Chen, Yunxiang Lu, et al., Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species, RSC Adv. (2015)

Last edited Thu at 11:30 PM by sobereva, version 1245