Multiwfn -- A Multifunctional Wavefunction Analyzer
Developed by Tian Lu since November 2009
(School of Chemical and Biological Engineering, University of Science and Technology Beijing)
Bug reporting, any question or recommend please contact: Sobereva@sina.com
The latest formal version is 3.3 (2014-Apr-14)
Software manual (including tutorials in Chapter 4): Manual_3.3.pdf
Note: 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.
Source code for Windows (including all files needed by compiling under Intel Visual Fortran 12.0.0) Multiwfn_3.3_src_win.rar
Source code for Linux (including all files needed by compiling under Intel Fortran compiler 12.1.0) Multiwfn_3.3_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_src_Mac.zip
To download older versions, click "Downloads" tab and select corresponding version at righthand side
To download all of the slideshows presented in Multiwfn workshop 2013, click "DOWNLOADS" tab and select "Multiwfn workshop 2013 slideshows". They can also be downloaded via Baidu netdisk: http://pan.baidu.com/share/link?shareid=759751855&uk=1074012119
A slideshow to briefly introduce Multiwfn 3.0: An introduction to Multiwfn 3.0.ppt
Recent update history
For full update history since version 2.0.1, see UpdateHistory.txt
Version 3.3 (2014-Apr-14)NEW FUNCTIONS
IMPROVEMENTS AND CHANGES
- Subfunction 20 is added to main function 100. This new function is used to parse the output of (hyper)polarizability task of Gaussian09 and then print them in a much more readable format, and at the same time some quantities relating to (hyper)polarizability analysis will be outputted. See Section 3.100.20 of the manual for detail.
- Subfunction 19 is added to main function 100, which can generate promolecular .wfn file based on fragment wavefunctions, see Section 3.100.19 for introduction and Section 4.100.19 for illustrative examples.
- Fingerprint plot analysis (defined in the framework of Hirshfeld surface analysis) is fully supported in main function 12. See Section 4.12.6 for example and Section 3.15.5 for introduction. This function is very useful for analyzing non-covalent interaction in molecular crystal.
- Subfunction 6 is added to main function 200, which is used to analyze correspondence between orbitals in two wavefunctions. See Section 3.200.6 for introduction and example. By this function for example you can know the conversion relationship between the MOs calculated at HF/6-31G* level and that calculated at B3LYP/cc-pVTZ level, or obtain the knowledge about how the MOs produced by HF are related to the natural orbitals produced by post-HF methods.
- Promolecular approximation of reduced density gradient (RDG) and sign(lambda2)rho now supports all elements from H to Rn (in older versions this feature only supports H~Ar).
- In the spectrum plot module (main function 11), the contribution of individual transitions to the total spectrum can be outputted by option 15, this feature is particularly useful for identifying the nature of total spectrum. See Section 4.11.2 of the manual for example. In the meantime, option 16 is added, which is used to locate the positions of minima and maxima of the spectrum.
- Subfunction 5 is added into main function 18, which is used to calculate transition dipole moments between all excited states. See Section 3.21.5 of the manual for detail.
- The charge decomposition analysis (CDA) module now supports .fch and .molden file as input.
- The function for plotting DOS now supports .molden file as input.
- After performing Wiberg bond order analysis, program will not exit.
- When outputting AdNDP orbitals to cube file, the number of grids can be directly set.
- A new parameter "iatmlabtype" is added into settings.ini, which determines if show atom indices when showing atom labels in plane map.
- Fragment can be defined in the Becke and Hirshfeld composition analysis functions.
- A utility used to calculate ring area and perimeter is added to main function 100 as subfunction 25. See Section 3.100.25 of the manual for detail.
- A new parameter "inowhiteblack" is added to settings.ini file. If it is set to 1, then when plotting color-filled map, the regions with value larger and lower than upper limit and lower limit of color scale will not be shown as white and black, respectively.
- A new parameter "bondRGB" is added to settings.ini file, which controls the color of the bonds to be plotted.
- Subfunction -2 and 20 in main function 100 are merged into subfunction 2.
- A parameter "iALIEdecomp" is introduced to settings.ini. When it is set to 1, in main function 1, not only the total ALIE value but also the contribution from each occupied MOs will also be outputted.
- The .wfn file containing g type of GTFs outputted by Gaussian09 since B.01 is supported.
- Main function 11 is improved in many aspects. Rotatory strengths in velocity representation can be loaded from Gausisan output file when plotting ECD spectrum.
- The default color of atomic label is changed, and the color now can be customized by a new parameter "atmlabRGB" in settings.ini.
- The setting of axes in many kinds of plots are improved.
- Phase-space-defined Fisher information density (PS-FID) is supported as 70# user defined function, which has very similar characters to ELF and LOL, the spatial localization of electron pairs can be clearly revealed. See DOI: 10.1016/j.chemphys.2014.03.006 for introduction and illustrative applications.
- A new real space function eta=abs(lambda3)/lambda1, which is similar to bond ellipicity and defined in Angew. Chem. Int. Ed., 53, 2766, is supported as the 31# user defined function.
- In topology analysis module, by suboption 7 in option -5, variation of real space function along topology paths can be directly plotted as curve map.
- Fixed severe bugs in subfunction 7 and 8 of main function 100, which lead to crash of program.
Version 3.2.1 (First release: 2013-Dec-30, last update: 2014-Jan-8)NEW FUNCTIONS
IMPROVEMENTS AND CHANGES
- Hirshfeld surface analysis (see e.g. CrystEngComm,11,19) and Becke surface analysis are supported by quantitative molecular surface analysis module, they are introduced in Section 3.15.5 of the manual, a example is given in Section 4.12.5.
- Iso-chemical shielding surface (ICSS) now can be calculated by subfunction 4 of main function 200, see Section 3.200.4 for explanation and 4.200.4 for example.
- In subfunction 1 of electron excitation analysis module, RMSDs of electron and hole can be calculated, which measures their distribution breadth. H index and t index can also be calculated, the latter one is able to reveal whether hole and electron distributions are separated clearly. See introduction in Section 3.21.1 for detail.
- Radial distribution function for any real space function now can be plotted by function 5 in main function 200. See Sections 3.200.5 and 4.200.5 of the manual for introduction and example, respectively.
- In the analysis of the .wfn/.fch/.molden file involving pseudopotential, inner-core electon density can be represented by the EDF information recorded in atom .wfx file produced by G09, see Section 5.7 for detail.
- When plotting IR spectrum in main function 11, the anharmonic frequencies and intensities outputted by G09 D.01 can be parsed.
- After the AIM basins were integrated via option 7 in basin analysis module, the basin volumes with rho>0.001 will be shown, which can be regarded as atomic volume.
- By option 1, quantitative molecular surface analysis module now is able to generate and analyze isosurface of any real space function. In addition, the grid data of real space function can be directly loaded from external .cub/.grd file rather than calculated by Multiwfn internally.
- The rule for locating settings.ini file is changed. In current version, Multiwfn tries to find and use this file in current folder, if it is not presented, the settings.ini in the path defined by "Multiwfnpath" environment variable will be used (if still missing, default settings will be employed instead).
- Deformation density now and be integrated in fuzzy atomic space (via option 1 of fuzzy space analysis module) and AIM basin (via option 7 in basin analysis module).
- User-defined function now supports a lot of LDA and GGA exchange-correlation functionals, such as SVWN5, PBE, BLYP, PW91, B97, HCTH407. Corresponding XC potentials are also available. See the end of Section 2.7 of the manual for detail. In the meantime, Pauli potential is supported (iuserfunc=60), this quantity corresponds to Eq. 16 of Comp. Theor. Chem., 1006, 92-99. Pauli force and Pauli charge are supported as well.
- The default approach used to set up box in basin analysis module has become more reasonable.
- The .wfn file produced by ORCA3.0.1 is now formally supported (although it is non-standard).
- h angular moment of GTF is supported (.fch, .wfx. and .molden can be used).
- For certain cases the result of Hirshfeld partition in fuzzy atomic space analysis module is inaccurate, this problem has been fixed.
- Fixed a bug in the calculation of AIM charges when inner-core electrons are represented by EDF field of .wfx file.
Multiwfn is the most powerful wavefunction analysis program, supporting 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. The latest version can be downloaded at Multiwfn 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.
- Primary 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 10-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 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 analyses: Weak interaction analysis for fluctuation environment; plotting scatter map for two functions in specific spatial scope; integrating a real space function in 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; calculating intermolecular orbital overlap, Yoshizawa's electron transport route analysis, derive atomic and bond dipole moment in Hilbert space, plotting radial distribution function for a real space function, plotting iso-chemical shielding surface (ICSS) 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 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
If Multiwfn is used in your research, this paper should be cited: Tian Lu, Feiwu Chen, J. Comp. Chem. 33, 580-592 (2012)
If quantitative molecular surface analysis module of Multiwfn is involved, also citing this paper is requested: J. Mol. Graph. Model., 38, 314-323 (2012)
Multiwfn will be free-of-charge and open-source forever for academic users. The one of the best ways to support me to further develope and maintain Multiwfn is to cite these papers.
Besides, if you like this program very much and you would like to make a donation via ZhiFuBao (支付宝), please visit https://me.alipay.com/multiwfn
. Optionally, after donating you can send your name to me by E-mail, then your name will be presented on the contributor list. Any amount of donation is accepted and would be greatly appreciated by the developer.
Note that this forum needs register (at http://emuch.net/bbs/register.php
). Non-chinese speaking users are welcome to discuss in English.
Related resources and posts
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
"Using Multiwfn to plot IR, Raman, UV-Vis, ECD and VCD spectra" (in Chinese) http://hi.baidu.com/sobereva/item/8f3d6c009156806dd55a115e
"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
"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.
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 benzoa
pyrene diol epoxide. 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 Multiwfn.
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.
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.
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):
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 by publication date, the first 200 are listed in pub_1-200.txt
201 Weihong Wu, Yunxiang Lu, Yingtao Liu, Changjun Peng, Honglai Liu, Substituent and transition metal effects on halogen bonding: CSD search and theoretical study, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13005379
202 Xiao-Juan Feng, Meng Zhang, Li-Xia Zhao, Hong-Yu Zhang, You-Hua Luo, A theoretical study of structures and chemical bonding of mixed clusters X3Y3H6 (X=B, Al, Ga, In Y=N, P, As, Sb), Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13005446
203 Dongmei Wang, Xinhui Zhang, Weilu Ding, Xiaoling Zhao, Zhiyuan Geng, Density functional theory design and characterization of D-A-A type electron donors with narrow band gap for small-molecule organic solar cells, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13005409
204 Qinghai Zhou and Yuxue Li, 1, 3-Cationic Alkylidene Migration of Nonclassical Carbocation: A DFT Study on Gold(I)-Catalyzed Cycloisomerization of 1, 5-Enynes Containing Cyclopropene Moiety, J. Am. Chem. Soc. (2013) http://pubs.acs.org/doi/abs/10.1021/ja410734e
205 Pezhman Zarabadi-Poor, Alireza Badiei, Ali Akbar Yousefi, and Joaquín Barroso-Flores, Selective Optical Sensing of Hg(II) in Aqueous Media by H-Acid/SBA-15: A Combined Experimental and Theoretical Study, J. Phys. Chem. C, 117, 9281–9289 (2013) http://pubs.acs.org/doi/abs/10.1021/jp401479z
206 Abdul-Malek S. Al-Tamimi, Ali A. El-Emam, Omar A. Al-Deeb, Onkar Prasad,
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207 Chunying Rong, Tian Lu, Shubin Liu, Dissecting molecular descriptors into atomic contributions in density functional reactivity theory, J. Chem. Phys, 140, 024109 (2014) http://scitation.aip.org/content/aip/journal/jcp/140/2/10.1063/1.4860969
208 Munmun Khatua, Sudip Pan and Pratim K. Chattaraj, Does Confinement Force Marriage between Two Unwilling Partners?: A Case Study of He2@BmNm (m=12, 16), Arxiv (2014) http://arxiv.org/ftp/arxiv/papers/1401/1401.1900.pdf
209 Y Zhang, HS Chen, YH Yin, Y Song, Structures and bonding characters of (MgO)3n (n = 2–8) clusters, J. Phys. B: At. Mol. Opt. Phys., 47, 025102 (2014) http://iopscience.iop.org/0953-4075/47/2/025102
210 Jiguang Du, Xiyuan Sun, Jun Chen, Li Zhang and Gang Jiang, An icosahedral cluster Ta122+ with spherical aromaticity, Dalton Trans. (2014) http://pubs.rsc.org/EN/content/articlehtml/2014/dt/c3dt53097c
211 Hua Liu, Chao Zheng, and Shu-Li You, Catalytic C6 Functionalization of 2,3-Disubstituted Indoles by Scandium Triflate, J. Org. Chem. (2014) http://pubs.acs.org/doi/abs/10.1021/jo402511b
212 Chunxiang Li, Qin Wen, Yangmei Huang, Shuqin Wang and Yuhe Kan, Photoluminescence properties of a novel cyclometalated iridium(III) complex with coumarin-boronate and its recognition to hydrogen peroxide, Dalton Trans. (2014) http://pubs.rsc.org/EN/content/articlehtml/2014/dt/c3dt53498g
213 Wenyong wang , Nana Ma , Shiling Sun and Yongqing Qiu, Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp54468k
214 Shoucheng Dong, Lei Zhang, Jian Liang, Lin-Song Cui, Qian Li, Zuo-Quan Jiang and Liangsheng Liao, Rational Design of Dibenzothiophene Based Host Materials for PHOLEDs, J. Phys. Chem. C (2014) http://pubs.acs.org/doi/abs/10.1021/jp412107g
215 A Tokatlıa, F Ucun, CTED: the new aromaticity index based on corrected total electron density at bond critical points, J. Phys. Org. Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/poc.3274/abstract
216 FU Rong, LU Tian, CHEN Fei-Wu, Comparison of the Methods for Predicting the Reactive Site of Electrophilic Substitution Reaction, Acta Phys.-Chim. Sin. (2014) http://www.whxb.pku.edu.cn/EN/abstract/abstract28694.shtml
217 Yu Zhang, Xiyun Cai, Weina Xiong, Hao Jiang, Haitong Zhao, Xianhai Yang, Chao Li, Zhiqiang Fu, Jingwen Chen, Molecular Insights into the pH-Dependent Adsorption and Removal of Ionizable Antibiotic Oxytetracycline by Adsorbent Cyclodextrin Polymers, Plos ONE (2014) http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0086228
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219 Luqiong Zhang, Li Tian, Ming Li, Rongxing He and Wei Shen, A Theoretical Study on Tuning Electronic Structures and Photophysical Properties of New Designed Platinum(II) Complexes by Adding Substituents on Functionalized Ligands as Highly Efficient OLED emitters, Dalton Trans. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/dt/c3dt53209g
220 Jin-Chang Guo, Chang-Qing Miao, Guang-Ming Ren, Planar Tetracoordinate Si and Ge in π-Aromatic X3Cu3+(X=Si,Ge) Cations, Comp. Theor. Chem. (2014) http://www.sciencedirect.com/science/article/pii/S2210271X14000334
221 Luís Pinto da Silva, Paulo J. O. Ferreira, Darío J. R. Duarte, Margarida S. Miranda, and Joaquim C. G. Esteves da Silva, Structural, Energetic, and UV−Vis Spectral Analysis of UVA Filter 4‑tert-Butyl-4′-methoxydibenzoylmethane, J. Phys. Chem. A (2014)http://pubs.acs.org/doi/abs/10.1021/jp4123375
222 Yi-Jun Guo, Tao Yang, Shigeru Nagase, and Xiang Zhao, Carbide Clusterfullerene Gd2C2@C92 vs Dimetallofullerene Gd2@C94: A Quantum Chemical Survey, Inorg. Chem. (2014) http://pubs.acs.org/doi/abs/10.1021/jp4123375
223 Lingbiao Meng, Wei-Dong Wu, and jicheng zhang, Gas Phase Conformations of Selenocysteine and Related Ions: A Comprehensive Theoretical Study, J. Phys. Chem. A (2014) http://pubs.acs.org/doi/abs/10.1021/jp411403w
224 Hongying Zhuo, Qingzhong Li, Xiulin An, Wenzuo Li, Jianbo Cheng, Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides, J. Mol. Model. (2014) http://link.springer.com/article/10.1007/s00894-014-2089-8#
225 Antonio Sánchez-Coronillaa, Jesús Sánchez-Márquez, David Zorrilla, Elisa I. Martín, Desireé M. de los Santos, Javier Navas, Concha Fernández-Lorenzo, Rodrigo Alcántara & Joaquín Martín-Calleja, Convergent study of Ru–ligand interactions through QTAIM, ELF, NBO molecular descriptors and TDDFT analysis of organometallic dyes, Mol. Phys. (2014) http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.884729
226 Wei-Hua Jiao, Ting-Ting Xu, Hao-Bing Yu, Guo-Dong Chen, etc. Dysideanones A–C, Unusual Sesquiterpene Quinones from the South China Sea Sponge Dysidea avara, J. Nat. Prod. (2014) http://pubs.acs.org/doi/abs/10.1021/np4009392
227 Qiang Zhao, The X∙∙∙Au interactions in the CF3X (X = Cl, Br) ∙∙∙Aun (n = 2, 3, and 4) complexes, J. Mol. Model. (2014) http://link.springer.com/article/10.1007/s00894-014-2133-8#
228 Liu Dong-Sheng, Ding Wei-Lu, Zhu Kai-Li, Geng Zhi-Yuan, Wang Dong-Mei, Zhao Xiao-Ling, The master factors influencing the efficiency of D-A-π-A configurated organic sensitizers in dye-sensitized solar cell via theoretically characterization: design and verification, Dye and Pigments (2014) http://www.sciencedirect.com/science/article/pii/S0143720814000485
229 Renqing Lv, Peng Gu, Dong Liu, Yukun Lu and Shutao Wang, Exploring the Nature of Interactions between Thiophene, Thiophene Sulfone, Dibenzothiophene, Dibenzothiophene Sulfone and Pyridinium-Based Ionic Liquid, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp54665a
230 Peng Li, Wenxia Niu, Tao Gao, Hongyan Wang, Gas-phase water activation by th atom: Reaction mechanisms and topological analysis, Int. J. Quantum. Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/qua.24651/abstract
231 Heng-Qing Wu, Hong-Liang Xu, Shi-Ling Sun, Zhong-Min Su, Li Doped Effect of through Novel Noncovalent Charge Transfer on Nonlinear Optical Properties, Dyes and Pigments (2014) http://www.sciencedirect.com/science/article/pii/S0143720814000497
232 Alexander N. Kornev, Vyacheslav V. Sushev, Yulia S. Panova, Olga V., etc. N,N′-Fused Bisphosphole: Heteroaromatic Molecule with Two-Coordinate and Formally Divalent Phosphorus. Synthesis, Electronic Structure, and Chemical Properties, Inorg. Chem. (2014) http://pubs.acs.org/doi/abs/10.1021/ic500274h
233 Ranjita Das, Pratim Kumar Chattaraj, Guest–host interaction in an aza crown analog, Int. J. Quantum Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/qua.24648/abstract
234 Torsten Bruhn, Franziska Witterauf, Daniel C. G. Gotz, et al. C- and N,C-Coupled Dimers of 2-Aminotetraphenylporphyrins: Regiocontrolled Synthesis, Spectroscopic Properties, and Quantum-Chemical Calculations, Chem-Eur. J. (2014) http://onlinelibrary.wiley.com/doi/10.1002/chem.201304169/abstract
235 ШМАНИНА Е. А., БАРТАШЕВИЧ Е. В., ПЕЧЕНЮК С. И., МИХАЙЛОВ Г. Г., СВОЙСТВА ЭЛЕКТРОСТАТИЧЕСКОГО ПОТЕНЦИАЛА И ЭЛЕКТРОННОЙ ПЛОТНОСТИ В СРАВНЕНИИ СОРБЦИОННОЙ АКТИВНОСТИ ХРОМАТИ ФОСФАТ-АНИОНОВ, cyberleninka (2014) http://cyberleninka.ru/article/n/svoystva-elektrostaticheskogo-potentsiala-i-elektronnoy-plotnosti-v-sravnenii-sorbtsionnoy-aktivnosti-hromati-fosfat-anionov
236 Meilian Zhao, Feng Yang, Prof. Ying Xue, Prof. Dan Xiao, Prof. Yong Guo, A Time-Dependent DFT Study of the Absorption and Fluorescence Properties of Graphene Quantum Dots, ChemPhysChem (2014) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201301137/abstract
237 Xinying Li, Metalophilic Interaction in Gold Halide: Quantum Chemical Study of AuX (X=F-At), J. Comp. Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23577/abstract
238 Mingliang Fang, Jong-Chul Kim, Yoon-Seok Chang, Investigating Dechlorane Plus (DP) distribution and isomer specific adsorption behavior in size fractionated marine sediments, Science of The Total Environment (2014) http://www.sciencedirect.com/science/article/pii/S0048969714001004
239 R Lü, J Lin, Y Lu, D Liu, The Comparison of Cation-Anion Interactions of Phosphonium- and Ammonium-Based Ionic Liquids- A Theoretical Investigation, Chem. Phys. Lett. (2014) http://www.sciencedirect.com/science/article/pii/S0009261414001328
240 Dongmei Wang, Weilu Ding, Zhiyuan Geng, Li Wang, Yun Geng, Zhongmin Su,
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241 Xueli Zhang, Junqing Yang, Tianyi Wang, Xuedong Gong, Guixiang Wang, A theoretical study on the stability and detonation performance of 2,2,3,3-tetranitroaziridine (TNAD), J. Phys. Org. Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/poc.3297/abstract
242 David Ferro-Costas, Ignacio Pérez-Juste, Ricardo A. Mosquera, Electronegativity estimator built on QTAIM-based domains of the bond electron density, J. Comp. Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23574/abstract
243 Weihong Wu, Yunxiang Lu, Yingtao Liu, Haiying Li, Changjun Peng, Honglai Liu, and Weiliang Zhu, Structures and Electronic Properties of Transition Metal-Containing Ionic Liquids: Insights from Ion Pairs, J. Phys. Chem. A (2014) http://pubs.acs.org/doi/abs/10.1021/jp4125167
244 Li Xiao-Hong, Zheng Mei, Cui Hong-Ling, Zhang Rui-Zhou, Quantum chemical studies on the structure and performance properties of 2,5,2'-triazido-1,1'-azo-1,3,4-triazole, Ind. J. Chem. A (2014) http://nopr.niscair.res.in/handle/123456789/27394
245 Wen-Bin Chen, Zhi-Xin Li, Xin-Wei Yu, Meng Yang, Yan-Xuan Qiu, Wen Dong and Ya-Qiu Sun, Syntheses, Structures and Properties of 5-Azotetrazolyl Salicylic Acid and Its Dilanthanide Complexes, Dalton Trans. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt00278d
246 Junqing Yang, Hua Yan, Guixiang Wang, Xueli Zhang, Tianyi Wang, Xuedong Gong, Computational investigations into the substituent effects of –N3, –NF2, –NO2, and –NH2 on the structure, sensitivity and detonation properties of N, N′-azobis(1, 2, 4-triazole), J. Mol. Model (2014) http://link.springer.com/article/10.1007/s00894-014-2148-1#
247 Andrey A. Astakhov, Vladimir G. Tsirelson, Spatial Localization of Electron Pairs in Molecules Using the Fisher Information Density, Chem. Phys. (2014) http://www.sciencedirect.com/science/article/pii/S0301010414000822
248 Qi Yang, Gang Xie, Qing Wei, Sanping Chen, Shengli Gao, Structures and Standard Molar Enthalpies of Formation of A Series of Ln(III)-Cu(II) Heteronuclear Compounds with Pyrazine-2,3-dicarboxylic Acid, J. Solid. State. Chem. (2014) http://www.sciencedirect.com/science/article/pii/S0022459614001248
249 Dao-Bin Zhang, Jin-Yun Wang, Hui-Min Wen, Zhong-Ning Chen,
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250 Jun Li, Yongle Li, Hua Guo, Covalent nature of X---H2O (X = F, Cl, and Br) interactions, J. Chem. Phys., 138, 141102 (2013) http://scitation.aip.org/content/aip/journal/jcp/138/14/10.1063/1.4801872
251 Shu-qing Yan, Xiao-hong Li, Quantum Chemical Studies on Structure and Detonation Performance of Bis(2,2-dinitropropyl ethylene)formal, Chinese J. Chem. Phys. (2014)http://scitation.aip.org/content/cps/journal/cjcp/27/1/10.1063/1674-0068/27/01/45-50
252 Haiyang Gu, X. Huang, L. Yao, E. Teye, The Interaction Study of Colorimetric Sensor Array and volatile Organic Compounds using Density Functional Theory, Sensors Journal, IEEE (2014) http://dx.doi.org/10.1109/JSEN.2014.2313001
253 Xuebing Chen, Zhi-Cheng Liu, Li-Feng Yang, Sheng-Jiao Yan, Jun Lin, A Three-Component Catalyst-Free Approach to Regioselective Synthesis of Dual Highly Functionalized Fused Pyrrole Derivatives in Water–Ethanol Media: Thermodynamics versus Kinetics, ACS Sustainable Chem. Eng. (2014) http://pubs.acs.org/doi/abs/10.1021/sc500170d
254 Ekaterina V. Bartashevich, Elena A. Troitskaya, Vladimir G. Tsirelson, The N…I halogen bond in substituted pyridines as viewed by the source function and delocalization indices, Chem. Phys. Lett (2014) http://www.sciencedirect.com/science/article/pii/S0009261414002668
255 Li Qingzhong, Xin Guo, Xin Yang, Wenzuo Li, Jianbo Cheng, Hai-Bei Li, sigma-hole interaction with radical species as electron donors: Does single-electron tetrel bonding exist?, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01209g
256 Ahmet Atac, Caglar Karaca, Salih Gunnaz, Mehmet Karabacak, Vibrational (FT-IR and FT-Raman), electronic (UV-vis.), NMR (1H and 13C) spectra and reactivity analyses of 4,5-dimethyl-o-phenylenediamine, Spectrochimica Acta Part A (2014) http://www.sciencedirect.com/science/article/pii/S138614251400540X
257 E.V. Bartashevich, Y.V. Matveychuk, E.A. Troitskaya, V.G. Tsirelson, Characterizing the multiple non-covalent interactions in n,s-heterocycles – diiodine complexes with focus on halogen bonding, Comp. Theor. Chem. (2014) http://www.sciencedirect.com/science/article/pii/S2210271X14001832
258 Peng Si, jialei liu, Guowei Deng, Heyan Huang, Huajun Xu, Shuhui Bo, Ling Qiu, zhen zhen and xinhou liu, Novel Electro-optic Chromophores Based on Substituted Benzo1,2-b:4,5-b’
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259 Zhifeng Li, Xiaoping Yang, Nathan J. DeYonker, Xianyan Xu, Zhen Guo, Cunyuan Zhao, Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: a theoretical investigation, Chinese Science Bulletin (2014) http://link.springer.com/article/10.1007/s11434-014-0361-z