Multiwfn -- A Multifunctional Wavefunction Analyzer
Programmed by Tian Lu (School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing, China)
Bug reporting, any question or recommend please contact: Sobereva@sina.com
Developing version, updated at 2013-Nov-19: Multiwfn_3.2.1(dev)_bin_Win.rar
Partially finished new manual: Manual_3.2.1(dev).pdf
The latest formal version:
Software manual (including tutorials in Chapter 4): Manual_3.2.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 or CVF6.5) Multiwfn_3.2_src_win.rar
Source code for Linux (including all files needed by compiling under Intel Fortran compiler 12.1.0) Multiwfn_3.2_src_linux.zip
Source code for Mac OS X (including all files needed by compiling under Intel Fortran compiler 13.0.2) Multiwfn_3.2_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
(Some features of version 3.1 are involved)
Recent update history
For full update history since version 2.0.1, see UpdateHistory.txt
Version 3.2.1 (in development)NEW FUNCTIONS
*Hirshfeld surface analysis (see e.g. CrystEngComm,11,19) and Becke surface analysis are supported by quantitative molecular surface analysis module (Using option 1 in this module to choose them).
*In subfunction 1 of electron excitation analysis module, RMSDs of electron and hole can be calculated, which measure 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 detail.IMPROVEMENTS AND CHANGES
*In the analysis of the .wfn/.fch/.molden file involving pseudopotential, inner-core electon density can be represented by the EDF information contained in atomic .wfx 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 are integrated via option 7 in main function 17, 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 will try 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, using default settings instead).
*Deformation density now and be integrated in fuzzy atomic space (via option 1 of main function 15) and AIM basin (via option 7 in main function 17).
*User defined function now supports a lots 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 too.BUG FIXED
*For certain cases the result of Hirshfeld partition in fuzzy atomic space analysis module is inaccurate, this problem has been fixed.
Version 3.2 (2013-Aug-2)NEW FUNCTIONS
*Subfunction 10 and 12 of main function 100 have been moved to a newly added main function 18 (Electron excitation analysis) as subfunction 1 and 2, respectively. Subfunction 3 in this main function is completely new and extremely powerful, by which one can (1) Visualize isosurface of hole, electron, overlap of hole-electron, transition density and charge density difference between ground state and excited state (2) Calculate contribution of MO pairs to transition dipole moment (3) Show contribution of each MO to hole and electron distribution (4) Generate and export transition density matrix (5) Export dipole moment integrals between all occupied and all unoccupied MOs. Besides, the coefficients of MO pairs can be very flexibly modified, hence one can investigate e.g. influence of a range of MO pairs on transition density or hole distribution. See Section 3.21.1 of the manual for detail, an example is given in Section 4.18.1.
*By function 4 of main function 18, Δr index can be calculated, which was newly proposed in J. Chem. Theory Comput., 9, 3118. Δr index is used to measure charge-transfer length, and especially useful to diagnose when conventional DFT functional is failure for TDDFT purpose. See Section 3.21.4 for detail and 4.18.1 for example.
*Function 2 is added to main function 200, by this function one can obtain atomic and bond dipole moments in Hilbert space. See Section 3.200.2 of the manual for detail.
*Many new real space functions are supported, including steric potential, steric charge, local electron affinity, Fisher information density, local Mulliken electronegativity, local hardness, integrand of Becke88 and LYP exchange/correlation functional and so on. please check part 100 of Section 2.6 of the manual for detail. These functions can be activated by setting "iuserfunc" in settings.ini to corresponding value.
*Option 7 is introduced to basin analysis mode, which is specific for integrating AIM basin by employing mixed uniform grid and atomic-center integration grids. The result is much more accurate than using option 2. At the same time, option 5 is removed.
*Option 8 is introduced to basin analysis mode, which employs mixed uniform grid and atomic-center integration grids to evaluate electric multipole moments in AIM basins, the result is much more accurate than using option 3.
*Function 3 is added to main function 200. By this function, the grid data of multiple orbital wavefunctions can be calculated and exported to a single cube file or separate cube files at the same time.
*Becke partition is supported to calculate orbital composition (function 9 in main function 8).IMPROVEMENTS AND CHANGES
*The function used to plot orbital interaction diagram in CDA module is improved, by the option "4 Set the rule for connecting and drawing bars", the rule for plotting and connecting orbital bars now can be defined flexibly to get a clearer picture.
*The setting of lightings is adjusted, so that when the viewpoint is rotated to the backside of the system the atoms will not become too dark.
*In the GUI for showing isosurface, an option "Set lighting" is added to the menu of the GUI, by which one can custom the lighting.
*In the quantitative molecular surface analysis module, a new mapped function "Electrostatic potential from atomic charge" can be selected. After selecting which, the atomic charges stored in specific .chg file will be loaded, and then the electrostatic potential on molecular surface will be evaluated based on the atomic charges, which is much faster than evaluating it based on wavefunction. Another newly added mapped function is local electron affinity, which is useful for analyzing nucleophilic attack, see J.Mol.Model.,9,342.
*The option 10 in post-process menu of quantitative molecular surface analysis module is extended, by which one can obtain the closest/farthest distance between the surface and a given point (e.g. if the point is chosen as geometry center, then the farthest distance can be viewed as molecular radius). Besides, the farthest distance between all surface points can be outputted, which can be regarded as a definition of molecular diameter.
*Option 14 is added to spectrum plotting module, which is mainly used to apply frequency scaling factor onto the calculated harmonic frequencies.
*Option 12 is added to the interface used to plot orbital interaction diagram. By this option one can define the value for shifting energies of fragment orbitals or complex orbitals.
*Option 2 of fuzzy atomic space analysis module now can calculate atomic multipole moments up to octopole, see Section 3.18.3 of the manual for detail.
*In the basin analysis module, when the system is symmetric to the Cartesian plane, the grid setting will be slightly and automatically adjusted, so that the distribution of the grids will be symmetric to Cartesian plane.BUG FIXED
*Fixed a bug in the option used to output composition of complex orbitals in CDA module.
*Fixed a small bug when plain text file or Gaussian output file is used in DOS plotting module.
*Fixed a small bug when loading open-shell molden input file.
*Fixed a bug of calculating ellipticity of electron density.
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 fifty 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.
- Basic 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.
- 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.
- 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 r index to reveal electron excitation mode.
- 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, 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, Fisher information entropy and steric energy/potential/charge.
Multiwfn also reserves a custom function, whose code can be easily filled by users to extend the function 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, citing this paper is also required: 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 articles
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.A very brief introduction to Multiwfn 2.2.ppt
3.83MB, uploaded at 2011-Nov-22. A brief introduction to Multiwfn 1.6.ppt
2.53MB, uploaded at 2010-Dec-12. Notice that Version 1.6 was not formally released.
"The significance, functions and uses of multifunctional wavefunction analysis program Multiwfn 3.0" (in Chinese) by Tian Lu http://hi.baidu.com/sobereva/item/896ee3a19f6d7d3c020a4d76
"Tips for getting start with Multiwfn" (in Chinese) by Tian Lu http://hi.baidu.com/sobereva/item/896ee3a19f6d7d3c020a4d76
"Drawing AIM topological analysis diagram by combinely using Multiwfn and VMD" (in Chinese) by Tian Lu 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) by Tian Luhttp://hi.baidu.com/sobereva/item/e839b2d2efd0aadf241f4015
"Using Multiwfn and VMD to analyze and plot electrostatic potential on molecular surface" (in Chinese) by Tian Lu http://hi.baidu.com/sobereva/item/692f9a83d8e9a5c8b071545d
"Using Multiwfn to study weak interaction in molecular dynamics" (in Chinese) by Tian Luhttp://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) by Tian Lu http://hi.baidu.com/sobereva/item/47427a1487ce95633e87ce25
"The methods for measuring aromaticity and their calculations in Multiwfn" (in Chinese) by Tian Lu http://hi.baidu.com/sobereva/item/0a4fb6fb77c4a648922af224
"Using Multiwfn to perform charge decomposition analysis (CDA) and plotting orbital interaction diagram" (in Chinese) by Tian Lu 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) by Tian Lu 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) by Tian Lu 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) by Tian Lu 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) by Tian Lu detailedly introduced the usage of AdNDP module in Multiwfn by four 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) by Tian Lu http://hi.baidu.com/sobereva/item/fe16b92f0c57eaf951fd87c6
"On the calculation methods of orbital composition" (in Chinese) by Tian Lu 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) by Tian Luhttp://hi.baidu.com/sobereva/item/b0226b3a534a4b637d034bc5
"Using Multiwfn to plot difference map for electron density" (in Chinese) by Tian Lu http://hi.baidu.com/sobereva/item/96eaeb5dd1b12309e7c4a5c1
"Using Multiwfn to perform topology analysis and calculate angle of lone pairs" (in Chinese) by Tian Lu http://hi.baidu.com/sobereva/item/c84fa5089156806dd55a11c3
"Visual research of weak interaction by Multiwfn" (in Chinese) by Tian Lu 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) by Tian Lu 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) by Tian Lu introduced how to create anime by using Multiwfn and shell script.http://hi.baidu.com/sobereva/item/c69893149c743a6e70d5e8c3
"Reply some questions about Multiwfn and the development plan of Multiwfn" (in Chinese) is written by Tian Lu at 2011-NOV-13http://hi.baidu.com/sobereva/item/31c38f51b67d4d9408be17c3
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 carrying wavefunction information is needed as input. Note that these examples only cover a tiny part of the 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.
Color-filled map of gradient norm of electron density of benzene, the black points at the center of chemical bonds are bond critical points (3,-1) in AIM theory.
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.
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.
Support Atomic-Orbital-Symmetry Based sigma, pi and delta Decomposition Analysis of Bond Orders (Version 3.3)
Support calculating charge transfer integral (Version 3.3)
Support ADF, Crystal09, and the first-principle programs using plane-wave basis-set
Support distributed multipole analysis (DMA)
Support orbital localization
Improve speed of ESP calculation
Develope an on-line version
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.
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
The author specially thanks Mio Akiyama and Azusa Nakano!
The papers used or cited Multiwfn
The papers are sorted by publication date, the first 150 are listed in pub_1-150.txt
151 Jian-Biao Liu, W. H. Eugen Schwarz, Jun Li, On Two Different Objectives of the Concepts of Ionic Radii, Chem. Eur. J (2013) http://onlinelibrary.wiley.com/doi/10.1002/chem.201300917/abstract
152 Debojit Bhattacharya, Suranjan Shil, Tamal Goswami, Anirban Misra, Anirban Panda, Douglas J. Klein, A Theoretical Study on Magnetic Properties of Bis-TEMPO Diradicals with Possible Application, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13003861
153 Wen-Yong Wang, Na-Na Ma, Cun-Huan Wang, Meng-Ying Zhang, Shi-Ling Sun, Yong-Qing Qiu, Enhancement of second-order nonlinear optical response in boron nitride nanocone: Li-doped effect, J. Mol. Graph. Model. (2013) http://www.sciencedirect.com/science/article/pii/S1093326313001630
154 Liang-Jin Xu, Jin-Yun Wang, Li-Yi Zhang, Lin-Xi Shi, Zhong-Ning Chen, Structures and Phosphorescence Properties of Triphosphine-Supported Au2Ag2 and Au8Ag4 Alkynyl Cluster Complexes, Organometallics (2013) http://pubs.acs.org/doi/abs/10.1021/om400685y
155 Xueli Zhang, Yan Liu, Fang Wang, Xuedong Gong, A Theoretical Study on the Structure, Intramolecular Interactions, and Detonation Performance of Hydrazinium Dinitramide, Chem. Asian J (2013) http://onlinelibrary.wiley.com/doi/10.1002/asia.201300842/abstract
156 Guiqiu Zhang, Xingjuan Zhao, Dezhan Chen, Dual Bonding Between H2O/ H2S and AgCl/CuCl: Cu/Ag Bond, Sister Bond to Au Bond, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp407890t
157 CHEN Xue-Song, LU Peng-Fei, DONG Yu-Hui, XIE Ju, Theoretical Study of Calix4
pyrrole Complexes with Halide and AmmoniumIons, Acta Phys. Chim. Sin. (2013) http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201308142
158 Fuzhen Bi, Jun Gao, Lili Wang, Likai Du, Bo Song, Chengbu Liu, Polarization-enhanced Bonding Process of halogen bond, A Theoretical Study on F-H/ F-X (X=F, Cl, Br, I) and Ammonia, Chem. Phys. (2013) http://www.sciencedirect.com/science/article/pii/S0301010413003674
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165 Bin Li, Hui-Min Wen, Jin-Yun Wang, Lin-Xi Shi, Zhong-Ning Chen, Modulating Stepwise Photochromism in Platinum(II) Complexes with Dual Dithienylethene–Acetylides by a Progressive Red Shift of Ring-Closure Absorption, Inorg. Chem. (2013) http://pubs.acs.org/doi/abs/10.1021/ic401581q
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179 Sudip Pan, Diego Vicente Moreno, Jose Luis Cabellos, Jonathan Romero, Andrés Reyes, Gabriel Merino, Pratim Kumar Chattaraj, In Quest of Strong Be-Ng Bonds Among the Neutral Ng-Be Complexes, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp409941v
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186 Xuelu Ma, Yanhui Tang, and Ming Lei, Mechanistic Studies on the Carboxylation of Hafnocene and ansa-Zirconocene Dinitrogen Complexes with CO2, Organometallics. (2013) http://pubs.acs.org/doi/abs/10.1021/om4007856
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190 Guo-Jin Cao, Hong-Guang Xu, Weijun Zheng and Jun Li, Theoretical and Experimental Studies of the Interactions between Au2¯ and Nucleobases, Phys. Chem. Chem. Phys. (2013) http://pubs.rsc.org/EN/content/articlehtml/2013/cp/c3cp54478h