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) http://www.keinsci.com

Bug reporting, any question or recommend please contact: Sobereva@sina.com

The 2nd wavefunction analysis and Multiwfn workshop will be held in Beijing in August this year, details will be released soon!


Download link

Development version: 3.3.8, last update: 2015-May-10
Multiwfn_3.3.8(dev)_bin_win.rar, Multiwfn_3.3.8(dev)_src_Linux.zip, 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: Multiwfn_3.3.7_bin_linux.zip
Excutable file for Mac OS X: Multiwfn_3.3.7_bin_Mac.zip
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) Multiwfn_3.3.7_src_linux.zip
Source code for Mac OS X (including all files needed by compiling under Intel Fortran compiler 13.0.2) Multiwfn_3.3.7_src_Mac.zip

如果嫌下载速度慢,可以通过百度网盘下载:http://pan.baidu.com/s/1kTqiHMZ
Multiwfn使用交流与求助唯一官方论坛: http://bbs.keinsci.com/forum.php?mod=forumdisplay&fid=112。Multiwfn开发者绝对不在小木虫论坛回复任何Multiwfn和量子化学问题。

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: http://pan.baidu.com/share/link?shareid=759751855&uk=1074012119


Recent update history

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

Version 3.3.8 (In development)
IMPROVEMENTS AND CHANGES
  • 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.
BUG FIXED
  • Fixed a small bug in loading .xyz file.
  • Fixed a small bug in locating settings.ini file via Multiwfnpath environment variable.


Version 3.3.7 (Release date: 2015-Mar-22)
NEW FUNCTIONS
  • 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.
IMPROVEMENTS AND CHANGES
  • 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 (http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=sTDA&lang=english) 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.
BUG FIXED
  • 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)
NEW FUNCTIONS
  • 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.
IMPROVEMENTS AND CHANGES
  • 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.

Introduction

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 http://Multiwfn.codeplex.com. 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 (DOS).
    • 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: sobereva@sina.com
  • 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: sobereva@sina.com
Please then inform your transfer information to us by sending an E-mail to sobereva@sina.com, 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) http://hi.baidu.com/sobereva/item/896ee3a19f6d7d3c020a4d76

"Tips for getting start with Multiwfn" (in Chinese) http://hi.baidu.com/sobereva/item/896ee3a19f6d7d3c020a4d76

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): Hunan_lecture.part1.rar Hunan_lecture.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) http://hi.baidu.com/sobereva/item/932f96260c57eaf951fd8716

"Using Multiwfn to visualize molecular orbitals" (in Chinese) http://bbs.keinsci.com/forum.php?mod=viewthread&tid=462

"Calculating dipole moment of each orbital" (in Chinese) http://hi.baidu.com/sobereva/item/38b7b2786d59af295d17890f

"Using Multiwfn to calculate polarizability and hyperpolarizability based on sum-over-states method" (in Chinese) http://hi.baidu.com/sobereva/item/f4960b3314d400be134b1480

"Using Multiwfn to analyze the polarizability and hyperpolarizability outputted by Gaussian09" (in Chinese) http://hi.baidu.com/sobereva/item/512a543f7e4fc7b9623afff4

"Using Multiwfn to plot IR, Raman, UV-Vis, ECD and VCD spectra" (in Chinese) http://hi.baidu.com/sobereva/item/8f3d6c009156806dd55a115e

"Utilizing Multiwfn to calculate transition dipole moment between the excited states outputted by Gaussian" (in Chinese) http://hi.baidu.com/sobereva/item/65016a2bb94fa40976272c89

"Using Multiwfn to study aromaticity by drawing iso-chemical shielding surfaces" (in Chinese) http://hi.baidu.com/sobereva/item/9e672259b67d4d9408be1768

"Drawing AIM topological analysis diagram by combinely using Multiwfn and VMD" (in Chinese) http://hi.baidu.com/sobereva/item/40c03f072667a931a3332a8e

"Studying chemical reaction process via curve map of bond order and anime of ELF/LOL/RDG isosurface" (in Chinese)
http://hi.baidu.com/sobereva/item/e839b2d2efd0aadf241f4015

"Using Multiwfn and VMD to analyze and plot electrostatic potential on molecular surface" (in Chinese) http://hi.baidu.com/sobereva/item/692f9a83d8e9a5c8b071545d

"Using Multiwfn to study weak interaction in molecular dynamics" (in Chinese) http://hi.baidu.com/sobereva/item/bef6c53314d400be124b147f

"Using Multiwfn to perform basin analysis for electron density, ELF, electrostatic potential, density difference and other functions" (in Chinese) http://hi.baidu.com/sobereva/item/47427a1487ce95633e87ce25

"The methods for measuring aromaticity and their calculations in Multiwfn" (in Chinese) http://hi.baidu.com/sobereva/item/0a4fb6fb77c4a648922af224

"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 http://hi.baidu.com/sobereva/item/178fbd02969cb690a2df4375

"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. http://hi.baidu.com/sobereva/item/7cc644e165d9b10c65db00ae

"Using quantitative molecular surface analysis function of Multiwfn to predict reactive site and analyze intermolecular interaction" (in Chinese) http://hi.baidu.com/sobereva/item/6601fff28c4fd9d643c36acc

"Using Multiwfn to draw atomic orbitals, study atomic shell structures and the influence of relativistic effects" (in Chinese) http://hi.baidu.com/sobereva/item/4b3b0f083d82e7103b53eec8

"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. http://hi.baidu.com/sobereva/item/02b67c3ca3aa46c7382ffac6

"Plotting transition density matrix graph to analyze electronic transition" (in Chinese) http://hi.baidu.com/sobereva/item/fe16b92f0c57eaf951fd87c6

"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.
http://hi.baidu.com/sobereva/item/d52876160110ca8d89a956c5

"Using Multiwfn to plot NBO and related orbitals" (in Chinese) http://hi.baidu.com/sobereva/item/b0226b3a534a4b637d034bc5

"Using Multiwfn to plot difference map for electron density" (in Chinese) http://hi.baidu.com/sobereva/item/96eaeb5dd1b12309e7c4a5c1

"Using Multiwfn to perform topology analysis and calculate angle of lone pairs" (in Chinese) http://hi.baidu.com/sobereva/item/c84fa5089156806dd55a11c3

"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. http://hi.baidu.com/sobereva/item/bb1162d881b8d5ee3cc2cbdc

"Visual research of electron localization" (in Chinese) graphically introduced ELF, LOL and laplacian function by using Multiwfn.
http://hi.baidu.com/sobereva/item/4a8aeae2291d8d0f8c3ea8d8

"Making anime to analyze electron structure characteristic" (in Chinese) introduced how to create anime by using Multiwfn and shell script.
http://hi.baidu.com/sobereva/item/c69893149c743a6e70d5e8c3


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 http://people.smu.edu/wzou/program/index.html 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 http://emuch.net/bbs/viewthread.php?tid=7308796&fpage=1


Examples

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.

NH2COH_NBO_2_56_window.png


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

NH2COH_NBO_2_56_contour_map.png


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

MN-NN_topology.PNG


(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.

pyrazine_ELF_topology.jpg


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

formamide-m3-curve.PNG


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.

Graphene-LOL-3-21g.jpg


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)

ClF3_ESP_b3lyp-cc-pVTZ.png


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

Uracil_del-rho_field.PNG


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

Li6-YZ-ELF.jpg


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.

Urea_RDG.jpg


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.

MN-rho-gradient-paths.PNG


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.

MN-defdens.gif


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.

ferrocene-DOS.gif


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.

avglocion_phenol.gif


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

BaeP.jpg


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.

H2trilong_all.gif


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

B13+two5c.gif


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.

COBH3_orbintdiagram.png


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.

adenine_ELFbasin.png


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.

Acetic_acid_UV-Vis.png


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)

Acknowledgement

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.
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 600 are listed in pub_1-600.txt

601 Minjie Li, Li Kou, Ling Diao, et al., Theoretical Study of WS-9-Based Organic Sensitizers for Unusual Vis/NIR Absorption and Highly Efficient Dye-Sensitized Solar Cells, J. Phys. Chem. C (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03667

602 Yanhua Wang, Jianying Tong, Weihong Wu, Zhijian Xu, Yunxiang Lu, Organic fluorines as halogen bond donors: Theoretical study and crystallographic evidence, Int. J. Quantum Chem. (2015) http://onlinelibrary.wiley.com/doi/10.1002/qua.24925/abstract

603 Gregorio Garcia, Mert Atilhan and Santiago Aparicio, A Density Functional Theory Insight Towards Rational Design of Ionic Liquids for SO2 Capture, Phys. Chem. Chem. Phys. (2015) http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00076a

604 Xin-Juan Hou, Huiquan Li, Qinfu Liu, et al., The oretical study for the interlamellar amino alcohol functionalization of kaolinite, Appl. Surf. Sci. (2015) http://www.sciencedirect.com/science/article/pii/S0169433215009678

605 Jessica D. Murillo, Melissa Moffet, Joseph J. Biernacki, Scott Northrup, High-temperature molecular dynamics simulation of cellobiose and maltose, AIChE J (2015) http://onlinelibrary.wiley.com/doi/10.1002/aic.14854/abstract

606 Athanassios C. Tsipis, Alexandros V. Stalikas, Electronic, bonding, and optical properties of 1d CuCNn (n = 1–10) chains, 2d CuCNn (n = 2–10) nanorings, and 3d Cun(CN)nm (n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methods, J. Comp. Chem. (2015) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23932/abstract

607 Wenyong wang, Li Wang, Nana Ma, Changli Zhu and Yongqing Qiu, Ferrocene/fullerene hybrids showing large second−order nonlinear optical activities: impact of the cage unit size, Dalton Trans. (2015) http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt01134e

608 Hongping Li, Yonghui Chang, Wenshuai Zhu, et al., A DFT Study of the Extractive Desulfurization Mechanism by BMIM+AlCl4- Ionic Liquid, J. Phys. Chem. B (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b00516

609 Wei Li, Yanli Zeng, Xiaoyan Li, Zheng Sun, Lingpeng Meng, The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯o=PH3⋯NCX and O=PH3⋯NCX⋯NCY (X, Y=F, Cl, and Br) complexes, J. Comp. Chem. (2015) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23922/abstract

610 Jie Ren, Fu-Quan Bai, Hong-Xing Zhang, The induced current strengths and aromatic pathways of heteroporphyrins and their antiaromatic derivatives, Int. J. Quantum Chem. (2015) http://onlinelibrary.wiley.com/doi/10.1002/qua.24932/abstract

611 Francesco Muniz-Miranda, Maria Cristina Menziani, Alfonso Pedone, Influence of Silver Doping on the Photoluminescence of Protected AgnAu25-n Nanoclusters: A TD-DFT Investigation, J. Phys. Chem. C (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b02655

612 Lucas J. Gutierrez, Exequiel E. Barrera Guisasola, Nelida Peruchena, Ricardo D. Enriz, A QM/MM study of the molecular recognition site of bapineuzumab toward the amyloid-β peptide isoforms, Mol. Simulat. (2015) http://www.tandfonline.com/doi/abs/10.1080/08927022.2015.1032276#.VUQu8mNDt84

613 Tian Hongwei, Feng Wei, Wang Rui, Liu Huiling, Huang Xuri, Theoretical study of stabilities, electronic, and catalytic performance of supported platinum on modified graphene, Mol. Phys. (2015) http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1037803#.VUQvHGNDt84

614 Mrinal Kanti Si, Rabindranath Lo, Bishwajit Ganguly, The origin and magnitude of intramolecular quasi-cyclic S…O and S…S interactions revisited: A computational study, Chem. Phys. Lett. (2015) http://www.sciencedirect.com/science/article/pii/S0009261415002900

615 Yan-Zhi Liu, Kun Yuan, LingLing Lv, Yuancheng Zhu, Zhao Yuan, Designation and Exploration of Halide-Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion-π, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b02952

616 Piao He, Jian-Guo Zhang, Kun Wang, Xin Yin, Tong-Lai Zhang, Combination Multi-nitrogen with Good Oxygen Balance: Molecule and Synthesis Design of Polynitro-Substituted Tetrazolotriazine-Based as Energetic Compounds, J. Org. Chem. (2015) http://pubs.acs.org/doi/abs/10.1021/acs.joc.5b00545

617 Shuai Zhang, Chang Geng Luo, Hua Yang Li, et al., First-principle study of silicon cluster doped with rhodium: Rh2Sin (n = 1–11) clusters, Mater. Chem. Phys. (2015) http://www.sciencedirect.com/science/article/pii/S0254058415300298

618 Xiao-Xu Ji, Jing Li, Chong Wang, et al, Geometries, stabilities and electronic properties of small-sized Pd2-doped Sin (n = 1–11) clusters, Mol. Phys. (2015) http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1040093

619 Xue Pang, Wei Jun Jin, Exploring the specific halogen bond solvent effects in halogenated solvent systems by ESR probe, New J. Chem. (2015) http://pubs.rsc.org/en/content/articlehtml/2015/nj/c5nj00300h

620 Zhuo Yang, Yingtao Liu, Zhaoqiang Chen, et al., A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions, J. Mol. Model. (2015) http://link.springer.com/article/10.1007/s00894-015-2681-6#

621 Gregorio García, Mert Atilhan, Santiago Aparicio, A theoretical study on mitigation of CO2 through advanced deep eutectic solvents, Int. J. Greenh. Gas. Con., 39, 62-73 (2015) http://www.sciencedirect.com/science/article/pii/S175058361500167X

622 Baozhu Yang, Shuang Huang, Jing Zhong, Hongxing Zhang, A comparison of excited state properties between two different N-heterocyclic platinum(II) complexes, J. Mol. Struct., 1097, 23-28 (2015) http://www.sciencedirect.com/science/article/pii/S002228601500410X

623 Yuling Zhao, Jianji Wang, Huiyong Wang, Zhiyong Li, Xiaomin Liu, Suojiang Zhang, Is There any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation, J. Phys. Chem. B (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b01925

624 Jian Zhang, Zhen-Rong Sun, Xue-Bin Wang, Examining the Critical Roles of Protons in Facilitating Oxidation of Chloride Ions by Permanganates: A Cluster Model Study, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03328

625 Anna A. Melekhova, Alexander S. Novikov, Konstantin V. Luzyanin, et al., Tris-Isocyanide copper(I) complexes: synthetic, structural, and theoretical study, Inorg. Chim. Acta (2015) http://www.sciencedirect.com/science/article/pii/S002016931500225X

626 Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark P. Waller, Cooperativity in Bimetallic Glutathione Complexes, J. Mol. Graph. Model. (2015) http://www.sciencedirect.com/science/article/pii/S1093326315000819

627 Dongwook Lee, Amorphous Metal-Free Organic Phosphors for Sensor Applications, PhD Dissertation, University of Michigan (2015) http://deepblue.lib.umich.edu/bitstream/handle/2027.42/111449/dongwook_1.pdf

628 Haijie Shi, Fengdi Wang, Wei Chen, et al., Theoretical design and simulation of supramolecular polymer unitbased on multiple hydrogen bonds, J. Mol. Graph. Model., 59, 31-39 (2015) http://www.sciencedirect.com/science/article/pii/S1093326315000637

Last edited Today at 12:20 PM by sobereva, version 1170