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

Download link

Development version: 3.3.8, last update: 2015-Apr-6
Multiwfn_3.3.8(dev)_bin_win.rar

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

If you are a Chinese user and the download speed is slow, you can use the mirrow link: 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开发者不在其它任何论坛回复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.

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 550 are listed in pub_1-550.txt

551 Minjie Li, Li Kou, Ling Diao, Qing Zhang, et al. Theoretical Study of Acene-Bridged Dyes for Dye-Sensitized Solar Cells, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b00798

552 Marta Marín-Luna, Ibon Alkorta, José Elguero, The influence of halogen bonds on tautomerism: the case of 3-mercapto-1,2-azoles (pyrazoles, isoxazoles, isothiazoles), Struct. Chem. (2015) http://link.springer.com/article/10.1007/s11224-015-0581-0#

553 Liuzheng Zhu, Congzhi Wang, Lei Mei, et al. Two Novel Uranyl Complexes of Semi-rigid Aromatic Tetracarboxylic Acid Supported by Organic Base as Auxiliary Ligand or Templating Agent: an Experimental and Theoretical Exploration, CrystEngComm (2015) http://pubs.rsc.org/en/content/articlelanding/2015/ce/c5ce00223k

554 Dan Wang, Theoretical Studies on the Nature of Some Moderate Metal···π-type Interactions, MSc Thesis, Hebei Normal University (2015)

555 Xueli Zhang, Junqing Yang, Ming Lua and Xuedong Gong, Pyridylpentazole and its derivatives: a new source of N5−?, RSC Adv. (2015) http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra00813a

556 Bohuslav Drahoš, Radovan Herchel and Zdeněk Trávníček, Structural, Magnetic, and Redox Diversity of First-Row Transition Metal Complexes of a Pyridine-Based Macrocycle: Well-Marked Trends Supported by Theoretical DFT Calculations, Inorg. Chem. (2015) http://pubs.acs.org/doi/abs/10.1021/ic503054m

557 Hongqiang Xia, Jian Wang, Ran Jia, Qin Wang, Hongxing Zhang, Theoretical studies on the absorption spectra and intramolecular charge transfer of push-pull zinc porphyrin dyes for dye-sensitized solar cells, Chem. Res. Chin. Univ. (2015) http://link.springer.com/article/10.1007/s40242-015-4342-9

558 Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Hongze Gao, Yongqing Qiu and Zhong-Min Su,
Theoretical Design and Characterization of Pyridalthiadiazole-Based Chromophores with Fast Charge Transfer at Donor/Acceptor Interface toward Small Molecule Organic Photovoltaics, RSC Adv. (2015) http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra00785b#!divAbstract

559 Sarote Boonseng, Gavin Roffe, John Spencer and Hazel Cox, The Nature of the Bonding in Symmetrical Pincer Palladacycles, Dalton Trans. (2015) http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt00031a

560 Hanyong Jin, Zhenhuan Zhou, Dongmei Wang, Shanshan Guan and Weiwei Han, Molecular Dynamics Simulations of Acylpeptide Hydrolase Bound to Chlorpyrifosmethyl Oxon and Dichlorvos, Int. J. Mol. Sci., 16, 6217-6234 (2015) http://www.mdpi.com/1422-0067/16/3/6217

561 Ehsan Shakerzdeh, Elham Tahmasebi, Hamid Reza Shamlouei, The influence of alkali metals (Li, Na and K) interaction with Be12O12 and Mg12O12 nanoclusters on their structural, electronic and nonlinear optical properties: A theoretical study, Synthetic Metals, 204, 17-24 (2015) http://www.sciencedirect.com/science/article/pii/S0379677915001150

562 Hui Cheng, Longjiu Cheng, Secondary Bonding Networks in Small (HgS)n Clusters: a Theoretical Investigation, Comp. Theor. Chem. (2015) http://www.sciencedirect.com/science/article/pii/S2210271X15000997

563 Eduardo J. Borkowskia, Francisco M. Cecatib, Fernando D. Suvire, Mass spectrometry and theoretical calculations about the loss of Methyl radical from methoxilated coumarins, J. Mol. Struct. (2015) http://www.sciencedirect.com/science/article/pii/S0022286015002124

564 Renjith S. Pillai, Miguel Jorge, José R. B. Gomes, A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10, Theor. Chem. Acc. (2015) http://link.springer.com/article/10.1007/s00214-015-1642-6

565 Guo-Jin Cao, W. H. Eugen Schwarz, Jun Li, An 18-Electron System Containing a Superheavy Element: Theoretical Studies of Sg@Au12, Inorg. Chem. (2015) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b00356

566 Hongliang Xu, Ying Gao, Shiling Sun, Zhongmin Su and Ronglin Zhong, The Effect of Ring Sizes and Alkali Metal Cations on Interaction Energy, Charge Transfer and Nonlinear Optical Properties of Crown Ether Derivatives, RSC Adv. (2015) http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra01145k

567 Saadullah G. Aziz, Abdulrahman O. Alyoubi, Shaaban A. Elroby, et al., Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study, Int. J. Mol. Sci., 16, 6783-6800 (2015) http://www.mdpi.com/1422-0067/16/4/6783

568 Yong Pei, Jian Tang, Xianqiong Tang, Yunqing Huang, Xiao Cheng Zeng, A New Structure Model of Au22(SR)18: Bi-tetrahederon Golden Kernel Enclosed by Au6(SR)6 Au(I) complex, J. Phys. Chem. Lett. (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b00364

569 Victor M. Rosas-García, Isabel del Carmen Sáenz-Tavera, María del Rosario Rojas-Unda, Microsolvation and hydration enthalpies of CaS2O3(H2O) n (n = 0–19) and S2O3 2−(H2O) n (n = 0–16): an ab initio study, J. Mol. Model. (2015) http://link.springer.com/article/10.1007/s00894-015-2638-9

570 Ivana Fabijanić, Cvijeta Jakobušić Brala, Viktor Pilepić, The DFT local reactivity descriptors of α-tocopherol, J. Mol. Model. (2015) http://link.springer.com/article/10.1007/s00894-015-2644-y

571 Dong Shen, Chuipeng Kong, Ran Jia, Peng Fu, Hong-Xing Zhang, Investigate the Properties of Mgn Clusters and their Hydrogen-Storage Mechanism: A Study Based on DFT and a Global Minimum Optimization Method, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b01474

572 Xiuli Xia, Wenyong Hu, Yuanzhi Shao, Density Functional Theory Calculations for the Structural, Electronic and Magnetic Properties of (Gd2O3)n0,±1 Clusters with n=1-10, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b00887

573 Dario Jorge Roberto Duarte, Nelida Maria Peruchena, Ibon Alkorta, Double Hole-Lump Interaction Between Halogen Atoms, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/jp511118s

574 Meng Qiu, Rasmus G Brandt, Yingli Niu, et al., A Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b01071

575 Xuelu Ma, Ming Lei, Shubin Liu, Homolytic or Heterolytic Dihydrogen Splitting with Ditantalum/Dizirconium Dinitrogen Complexes? A Computational Study, Organometallics (2015) http://pubs.acs.org/doi/abs/10.1021/om501316t

576 Liyan Jiang, Liwen Pang, Xiaodong Li, Meimei An, Calculated analysis on inhibition interaction formed film of bronze cultural relics surface by AMT, J. Atom. Mol. Phys. (2015) http://jamp.ijournals.cn/ch/reader/view_abstract.aspx?flag=1&file_no=13176&journal_id=jamp

577 Chong-Qing Wang, Xin Chen, Jun-Hang Jiang, et al., Acidic rearrangement of benzyl group in flavone benzyl ethers and its regioselectivity, Chinese, Chem. Lett. (2015) http://www.sciencedirect.com/science/article/pii/S1001841715001187

578 Fei Chen, Cong-zhi Wang, Zi-jie Li, Jian-hui Lan, Yan-qin Ji, Zhi-fang Chai, New Three-Fold Interpenetrated Uranyl Organic Framework Constructed by Terephthalic Acid and Imidazole Derivative, Inorg. Chem. (2015) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b00013

579 P. Umadevi, T. Aiswarya, L. Senthilkumar, Encapsulation of Fluoroethanols in pristine and Stone-Wales defect Boron Nitride Nanotube - A DFT study, App. Surf. Sci. (2015) http://www.sciencedirect.com/science/article/pii/S0169433215007904

580 Yueying Chu, Sun Xianyong, Xianfeng Yi, et al., Slight channel difference influences the reaction pathway of methanol-to-olefins conversion over acidic H-ZSM-22 and H-ZSM-12 zeolites, Catal. Sci. Tech. (2015) http://pubs.rsc.org/en/content/articlelanding/2015/cy/c5cy00312a

581 Milena Petković, Mihajlo Etinski, Intramolecular OHO bonding in dibenzoylmethane: symmetry and spectral manifestations, RSC adv. (2014) http://pubs.rsc.org/en/Content/ArticleLanding/2014/RA/C4RA05586A

582 Jie Ning, Zhenfeng Shang, Xiufang Xu, How Does the Hemilabile Group in Ruthenium-Cp* Picolyl-NHC Complexes Affect the Mechanism of Transfer Hydrogenation Reaction? A DFT Study, Catal. Lett. (2015) http://link.springer.com/article/10.1007/s10562-015-1524-5

583 Sha-Sha Lv, Yi-Rong Liu, Teng Huang, Ya-Juan Feng, Shuai Jiang, Wei Huang, Stability of Hydrated Methylamine: Structural Characteristics and H2N···H–O Hydrogen Bonds, J. Phys. Chem. A (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b00616

584 Gregorio García, Santiago Aparicio, Mert Atilhan, Density Functional Theory Study on the Cholinium Dihydrogenphosphate Ionic Liquid for Acid Gas Removal, J. Solution Chem. (2015) http://link.springer.com/article/10.1007/s10953-015-0324-2

585 Liang-Jin Xu, Jin-Yun Wang, Xiao-Feng Zhu, et al., Phosphorescent Cationic Au4Ag2 Alkynyl Cluster Complexes for Efficient Solution-Processed Organic Light-Emitting Diodes, Adv. Funct. Mater. (2015) http://onlinelibrary.wiley.com/doi/10.1002/adfm.201500060/abstract

586 Zhuanyu Wang, Jianfeng Jia, Hai-Shun Wu, The effect of doped Pd atoms on the geometries and optical adsorption properties of Au cluster: Au32−nPdn (n = 1, 2, 4 and 6), Mater. Chem. Phys. (2015) http://www.sciencedirect.com/science/article/pii/S0254058415300092

587 Peng Song, Yuanzuo Li, Fengcai Ma, Mengtao Sun, Insight of external electric field dependent photoinduced intermolecular charge transport in BHJ solar cell material, J. Mater. Chem. C (2015) http://pubs.rsc.org/en/content/articlehtml/2015/tc/c5tc00920k

588 Wei Gao, Yong Tian, Xiaopeng Xuan, How the cation-cation π-π stacking occurs: A theoretical investigation into ionic clusters of imidazolium, J. Mol. Graph. Model. (2015) http://www.sciencedirect.com/science/article/pii/S1093326315000686

589 Mo Xie, Jian Wang, Fu-Quan Bai, Li Hao, Hong-Xing Zhang, Discovering the Intermediate of Dye Regeneration in Dye-Sensitized Solar Cells: Theoretical Investigations on the Interaction between Organic Dye with Different Donors and X-/X3- (X=I, Br), Dyes Pigments (2015) http://www.sciencedirect.com/science/article/pii/S0143720815001011

590 Gregorio García, Mert Atilhan, Santiago Aparicio, Flavonols on graphene: a DFT insight, Theor. Chem. Acc. (2015) http://link.springer.com/article/10.1007/s00214-015-1660-4

591 Yong-Ming Yan, Xin-Long Wang, Qi Luo, et al., Metabolites from the mushroom Ganoderma lingzhi as stimulators of neural stem cell proliferation, Phytochemistry (2015) http://www.sciencedirect.com/science/article/pii/S0031942215001259

592 Xiaozhen Gao, Shida Gong, Nan Li and R Bruce King, Sulfur Difluoride and Sulfur Monofluoride as Ligands in Iron Carbonyl Chemistry, New J. Chem. (2015) http://pubs.rsc.org/en/content/articlelanding/2015/nj/c5nj00460h

593 Gregorio Garcia, Mert Atilhan and Santiago Aparicio, Water Effect on Acid-Gas Capture using Choline Lactate: A DFT Insight Beyond Molecule-Molecule Pair Simulations, J. Phys. Chem. B (2015) http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b00184

594 Hao Ren, Hui Shao, Lijuan Zhang, et al., A New Graphdiyne Nanosheet/Pt Nanoparticle-Based Counter Electrode Material with Enhanced Catalytic Activity for Dye-Sensitized Solar Cells, Adv. Energy Mater. (2015) http://onlinelibrary.wiley.com/doi/10.1002/aenm.201500296/abstract

595 Jilai Li, Patricio González-Navarrete, Maria Schlangen and Helmut Schwarz, Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters MMgO+/0/− (M=Sc–Zn), Chem. Eur.-J. (2015) http://onlinelibrary.wiley.com/doi/10.1002/chem.201500715

596 Chuang Yao, Qianling Cui, Jinghong Peng, et al., Solution-Processed Blue Phosphorescent Organic Light-Emitting Diodes Using a Ge-Based Small Molecular Host, J. Mater. Chem. C (2015) http://pubs.rsc.org/en/content/articlehtml/2015/tc/c5tc00612k

597 Ying-Hu Zhao, Ying-Yong Wang, Li Gao, Hui Song, Density functional theory and reduced density gradient investigations into HCN adsorption on the Co(100) and Co(110) surfaces, Indian J. Chem., 54A, 459-468 (2015) http://nopr.niscair.res.in/handle/123456789/31349

598 Yangxin Wang, Lijun Wang, Caiping Liu, Ruihu Wang, Benzimidazole-Containing Porous Organic Polymers as Highly Active Heterogeneous Solid-Base Catalysts, ChemCatChem (2015) http://onlinelibrary.wiley.com/doi/10.1002/cctc.201500244/abstract

599 Devendra Mani, E. Arunan, The X-C…Y Carbon Bond, Challenges and Advances in Computational Chemistry and Physics, 19, 323-356 (2015) http://link.springer.com/chapter/10.1007/978-3-319-14163-3_11

600 Yawei Li, Shunhong Zhang, Jiabing Yu, et al., A new C=C embedded porphyrin sheet with superior oxygen reduction performance, Nano Res. (2015) DOI: 10.1007/s12274-015-0795-x

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

Last edited Sun at 11:33 AM by sobereva, version 1151