Related materials

• Youtube channel of Multiwfn: This channel contains many illustration videos of Multiwfn
• Multiwfn的Bilibili频道：包含演示一些Multiwfn操作的简短视频，内容和Youtube频道基本相同
• Multiwfn quick start: This document can be found in Multiwfn binary package. Reading this is the best and fastest way to understand how to use Multiwfn for practical problem research.
• Multiwfn online manual. It was directly converted from pdf version of manual, please wait patiently while loading. I DO NOT suggest reading it, because it may be much older than pdf version in "Download" page, which is updated quite frequently.
• Slideshow "Modifying source code of Multiwfn" (57p, last updated on 2022-Jun-26): link. This is very useful if you hope to extend capability of Multiwfn
• Slideshow "A brief introduction to Multiwfn and wavefunction analysis" (370p, last updated on 2019-Jun-30, in Chinese, very suitable for beginners!): brief_intro.pdf
• Document "Tutorial of using Multiwfn to perform IRI analysis": link. It detailedly describes how to use Multiwfn to realize various kinds of analysis of interaction region indicator (IRI) proposed by Tian Lu.
• Document "Tutorial of using Multiwfn to perform IGMH analysis": link. It detailedly describes how to use Multiwfn to perform independent gradient model based on Hirshfeld partition (IGMH) analysis proposed by Tian Lu.
• Document "Calculating information-theoretic quantities and some relevant quantities by Multiwfn": link. It detailedly describes how to use Multiwfn to realize information-theoretic analysis (ITA) proposed by Shubin Liu group.
• Slideshow "Predicting reactive sites" (50p) Predicting reactive sites_EN.pdf
• Tutorial "Drawing ELF isosurfaces with different colors for different domains" (ELF_Chimera.pdf) Note: This material is out-of-date, a much better way is following this video illustration: https://youtu.be/vC48iEB8PwI.
• 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
• Paper "A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon" (ChemRxiv, DOI: 10.26434/chemrxiv.11320130). This work heavily employed Multiwfn in the analyses and sufficiently demonstrated the power of Multiwfn. This article can be regarded as a nice template of using Multiwfn in studying novel chemical systems. The content of this work has then been greatly extended and finally published as a series of individual papers: Carbon, 165, 468 (2020) DOI: 10.1016/j.carbon.2020.04.099, Carbon, 165, 461 (2020) DOI: 10.1016/j.carbon.2020.05.023, Carbon, 171, 514 (2021) DOI: 10.1016/j.carbon.2020.09.048, Chem. Asian J., 16, 56 (2021) DOI: 10.1002/asia.202001228
• Paper "Ultrastrong regulation effect of electric field on all-carboatomic ring, cyclo[18]carbon" (ChemPhysChem, 22, 386 (2021) DOI: 10.1002/cphc.202000903). This article is a good example of using Multiwfn to study influence of external electric fields on various aspects of chemical systems.
• Multiwfn_logo.png, high resolution logo of Multiwfn (1720px)
• Multiwfn_poster.jpg, presented at the 28th CCS congress (2012, Apr, 13-16)

Related blog articles

The following articles were written by Multiwfn developer Tian Lu in Chinese and published in his blog. If you cannot read Chinese, please use Google Translator. The links are permanent and thus can be cited in publications. More than half of the content in the blog articles can also be found in Multiwfn English manual.

如果你是中国的Multiwfn用户，下面三篇文章一定要看，非常重要！

• "Multiwfn FAQ" (in Chinese) http://sobereva.com/452
• "Tips for getting start with Multiwfn" (in Chinese) http://sobereva.com/167
• "The significance, functions and uses of multifunctional wavefunction analysis program Multiwfn" (in Chinese) http://sobereva.com/184

Articles overviewing some specific types of analysis in Multiwfn

• "An overview of chemical bond analysis methods supported by Multiwfn" (in Chinese. Section 4.A.11 of Multiwfn manual is the reduced version of this article) http://sobereva.com/471
• "An overview of electron excitation analysis methods supported by Multiwfn" (in Chinese. Section 4.A.12 of Multiwfn manual is the reduced version of this article) http://sobereva.com/437
• "An overview of the weak interaction analysis methods supported by Multiwfn" (in Chinese. Section 4.A.5 of Multiwfn manual is the reduced version of this article) http://sobereva.com/252
• "The methods for measuring aromaticity and their calculations in Multiwfn" (in Chinese. Section 4.A.3 of Multiwfn manual is the reduced version of this article) http://sobereva.com/176
• "An overview of the molecular descriptors that can be calculated by Multiwfn" (in Chinese) http://sobereva.com/601
• "An overview of methods for predicting reactive sites supported by Multiwfn" (see Section 4.A.4 of Multiwfn manual)

Articles covering various topics of Multiwfn

• "Using Multiwfn to graphically exhibit atomic contribution to dispersion energy and dispersion density" (in Chinese) http://sobereva.com/705
• "Using Multiwfn to visualize orbital probability density" (in Chinese) http://sobereva.com/704
• "Performing Hirshfeld surface analysis by Multiwfn to visually display interactions in molecular crystals and complexes" (in Chinese) http://sobereva.com/701
• "Using Multiwfn to calculate the distribution of specific types of electrons on each atom based on Hirshfeld-I partitioning" (in Chinese) http://sobereva.com/697
• "Using sobEDA and sobEDAw methods to perform very accurate, fast, convenient and universal energy decomposition analysis" (in Chinese) http://sobereva.com/685
• "Using Multiwfn to extremely conveniently plot (hyper)polarizability density and the contribution of three-dimensional space to (hyper)polarizability" (in Chinese) http://sobereva.com/683
• "Using Multiwfn to easily plot two-dimensional NICS plane maps to examine aromaticity" (in Chinese) http://sobereva.com/682
• "Using Multiwfn to plot one-dimensional NICS curve and measure aromaticity by its integration" (in Chinese) http://sobereva.com/681
• "Using Multiwfn to investigate preferential site and difficulty of nucleophilic reactions as well as weak interactions through local electron attachment energy (LEAE)" (in Chinese) http://sobereva.com/676
• "Simulating scanning tunneling microscope (STM) images of periodic systems using Multiwfn in combination with wavefunction produced by CP2K" (in Chinese) http://sobereva.com/671
• "Predicting color of chemical substances through quantum chemistry calculations and Multiwfn program" (in Chinese) http://sobereva.com/662
• "Calculating sphericity of molecules using Multiwfn" (in Chinese) http://sobereva.com/661
• "Using Multiwfn to exhibit excess electrons and calculate their radius of gyration" (in Chinese) http://sobereva.com/658
• "On the using CP2K to generate wavefunction files in molden format for Multiwfn" (in Chinese) http://sobereva.com/651
• "Simulating UV-Vis absorption spectrum in specific directions using Multiwfn" (in Chinese) http://sobereva.com/648
• "Using Multiwfn to perform topology analysis for electrostatic potential and van der Waals to exactly obtain positions and values of their minima" (in Chinese) http://sobereva.com/645
• "Using Multiwfn to calculate cavity in molecule and crystal" (in Chinese) http://sobereva.com/643
• "On the calculation of "electrostatic potential of atoms" in chemical systems" (in Chinese) http://sobereva.com/641
• "Extremely fast plotting molecular surface electrostatic potential map of very large systems based on atomic charges" (in Chinese) http://sobereva.com/639
• "Use CP2K combined with Multiwfn to plot density difference maps, plane averaged density difference curves and charge displacement curves" (in Chinese) http://sobereva.com/638
• "Using CP2K combined with Multiwfn to simulate UV-Vis spectra and analyze electronic excited states for periodic systems" (in Chinese) http://sobereva.com/634
• "Using Multiwfn to plot charge transfer spectrum (CTS) to intuitively analyze intrinsic characteristics of electronic spectrum" (in Chinese) http://sobereva.com/628
• "On the physical meaning of the sign of the first hyperpolarizability (beta)" (in Chinese) http://sobereva.com/622
• "Performing IGMH analysis by Multiwfn to show interactions in chemical systems very clearly and intuitively" (in Chinese) http://sobereva.com/621
• "Using Multiwfn to quantify and graphically investigate planarity of molecules" (in Chinese) http://sobereva.com/618
• "Using Multiwfn to calculate volume of free regions in crystal structures and graphically display free regions" (in Chinese) http://sobereva.com/617
• "The meaning of electronic spatial extent <r^2> and electronic radial distribution function as well as their calculation in Multiwfn" (in Chinese) http://sobereva.com/616
• "Detailed introduction to the command line running and batch running methods of Multiwfn" (in Chinese) http://sobereva.com/612
• "Introduction to the very useful geometric operations and coordinate transformation functions in Multiwfn" (in Chinese) http://sobereva.com/610
• "In-depth analysis of orbital interactions between fragments using the ETS-NOCV method in Multiwfn" (in Chinese) http://sobereva.com/609
• "Studying direction of nucleophilic attack via electron localization function (ELF) and valence electron density analysis" (in Chinese) http://sobereva.com/606
• "Calculating atomic polarizabilities in molecules using Multiwfn" (in Chinese) http://sobereva.com/600
• "Using IRI method to graphically study chemical bonds and weak interactions in chemical systems" (in Chinese) http://sobereva.com/598
• "Using Multiwfn to perform aNCI analysis to graphically study protein-ligand interactions in dynamic process" (in Chinese) http://sobereva.com/591
• "Using Multiwfn to plot surface distance projection map of molecules and solid surfaces" (in Chinese) http://sobereva.com/589
• "Using Multiwfn in combination with CP2K to graphically study weak interactions of solids and surfaces via NCI and IGM methods" (in Chinese) http://sobereva.com/588
• "Using Multiwfn to very conveniently create input file of CP2K" (in Chinese) http://sobereva.com/587
• "Using Multiwfn to calculate odd electron density to study distribution of unpaired electrons of excited states" (in Chinese) http://sobereva.com/583
• "Using Multiwfn to calculate d-band center of transition metals" (in Chinese) http://sobereva.com/582
• "Using Multiwfn to plot NMR spectra" (in Chinese) http://sobereva.com/565
• "Calculation of dipole moment of molecular fragments and dipole moment of monomers in complexes using Multiwfn" (in Chinese) http://sobereva.com/558
• "On the van der Waals potential and its calculation, analysis and plot in Multiwfn" (in Chinese) http://sobereva.com/551
• "Using Multiwfn to simulate scanning tunneling microscopy (STM) images" (in Chinese) http://sobereva.com/549
• "Using Multiwfn to graphically study (hyper)polarizability tensor by unit sphere representation" (in Chinese) http://sobereva.com/547
• "Using Multiwfn to graphically display pores and free regions in molecular dynamics" (in Chinese) http://sobereva.com/539
• "Using Multiwfn to study information-theoretic quantities" (in Chinese) http://sobereva.com/537
• "Using bond order density (BOD) and natural adaptive orbital (NAdO) to graphically study chemical bonds" (in Chinese) http://sobereva.com/535
• "Prediction of nucleophilic and electrophilic reaction sites by orbital-weighted Fukui function and orbital-weighted dual descriptor" (in Chinese) http://sobereva.com/533
• "Idea of RESP2 atomic charge and its calculation in Multiwfn" (in Chinese) http://sobereva.com/531
• "Script to convert all gjf files to xyz files and convert all Gaussian output files to gjf files in one click" (in Chinese) http://sobereva.com/530
• "Using Multiwfn to conveniently examine major orbital contributions to every excited state" (in Chinese) http://sobereva.com/529
• "Using orbital delocalization index (ODI) to measure spatial delocalization extent of orbitals" (in Chinese) http://sobereva.com/525
• "The way of directly labelling bond orders calculated by Multiwfn on molecular structure map" (in Chinese) http://sobereva.com/523
• "Using Multiwfn to calculate the AV1245 index to study the aromaticity of macrocycles" (in Chinese) http://sobereva.com/519
• "The way of measuring molecular polarity" (in Chinese) http://sobereva.com/518
• "Using Multiwfn and VMD to plot map of molecular surface colored by averaged local ionization energy (ALIE)" (in Chinese) http://sobereva.com/514
• "Using Multiwfn to perform two-level and three-level model analyses for first hyperpolarizability" (in Chinese) http://sobereva.com/512
• "Using Multiwfn to calculate dynamic diameter of molecules" (in Chinese) http://sobereva.com/503
• "Using Multiwfn to study contribution of molecular orbital, NBO and so on to density difference and Fukui function" (in Chinese) http://sobereva.com/502
• "Using Multiwfn to calculate bond length/order alternation (BLA/BOA) and study variation of bond length, bond order and angle with respect to bond index" (in Chinese) http://sobereva.com/501
• "Using Multiwfn to calculate quantities related hyper-Rayleigh scatter experiment" (in Chinese) http://sobereva.com/499
• "The method of plotting global minima with isosurface map to exhibit position of lone pair electrons" (in Chinese) http://sobereva.com/493
• "On the function of generating ORCA input file in Multiwfn" (in Chinese) http://sobereva.com/490
• "Using Multiwfn and VMD to calculate molecular surface area and fragment surface area" (in Chinese) http://sobereva.com/487
• "Using Multiwfn to easily calculate various quantities defined in the concept density functional theory" (in Chinese) http://sobereva.com/484
• "Plotting density-of-states maps by Multiwfn to study electronic structure" (in Chinese) http://sobereva.com/482
• "Rapidly plotting electrostatic potential colored van der Waals surface for huge system" (in Chinese) http://sobereva.com/481
• "Plotting various kinds of spectra for a batch of files by one-click" (in Chinese) http://sobereva.com/479
• "Using Multiwfn to plot photoelectron spectrum" (in Chinese) http://sobereva.com/478
• "A super lazy script to calculate RESP atomic charges (one line of command calculates the result)" (in Chinese) http://sobereva.com/476
• "Using Multiwfn to calculate CVB index and measure strength of hydrogen bonds" (in Chinese) http://sobereva.com/461
• "Principle and application of biorthogonalization method for unrestricted open-shell wavefunctions" (in Chinese) http://sobereva.com/448
• "Using Multiwfn+VMD to rapidly plot high quality isosurface map of molecular orbitals" (in Chinese) http://sobereva.com/447
• "Using Multiwfn+VMD to rapidly plot high quality AIM topology analysis map" (in Chinese) http://sobereva.com/445
• "Using Multiwfn+VMD to rapidly plot electrostatic potential colored molecular van der Waals surface map and penetration map between molecules" (in Chinese) http://sobereva.com/443
• "Using Multiwfn to perform energy decomposition analysis based on forcefield" (in Chinese) http://sobereva.com/442
• "Principle of RESP charge and its calculation in Multiwfn" (in Chinese) http://sobereva.com/441
• "Using Multiwfn to plot transition density matrix and charge transfer matrix to investigate electron excitation characteristics" (in Chinese) http://sobereva.com/436
• "Using Multiwfn to perform hole-electron analysis to fully investigate electronic excitation character" (in Chinese) http://sobereva.com/434
• "Using the IFCT method in Multiwfn to evaluate amount of electron transfer between arbitrarily defined two fragments during electronic excitation" (in Chinese) http://sobereva.com/433
• "Separate investigation of π electronic structure in Multiwfn" (in Chinese) http://sobereva.com/432
• "Using Multiwfn to calculation electron density difference between excited states" (in Chinese) http://sobereva.com/429
• "Using Multiwfn to calculate the length, width and height of molecules" (in Chinese) http://sobereva.com/426
• "Using Multiwfn+VMD to exhibit atomic charges, spin populations, charge tansfer and condensed Fukui function via coloring atoms" (in Chinese) http://sobereva.com/425
• "Determining correspondence between basis functions and atomic orbitals via population analysis" (in Chinese) http://sobereva.com/418
• "On the problem of determination of bonding between atoms" (in Chinese) http://sobereva.com/414
• "Using Multiwfn to visualize molecular cavity and calculate cavity volume" (in Chinese) http://sobereva.com/408
• "Investigating intermolecular weak interactions via Independent Gradient Model (IGM)" (in Chinese) http://sobereva.com/407
• "The way of generating natural orbitals based on fch file in Multiwfn and analysis instances about excited state wavefunctions and spin natural orbitals" (in Chinese) http://sobereva.com/403
• "The way of plotting color-filled isosurface maps based on cube files generated by Multiwfn" (in Chinese) http://sobereva.com/402
• "Calculation of percentage of inter-fragment charge transfer in electronic transition" (in Chinese) http://sobereva.com/398
• "Using Multiwfn+VMD to plot transition dipole moment vector contributed by specific fragment" (in Chinese) http://sobereva.com/396
• "The way of analyzing wavefunction higher than CCSD level in Multiwfn" (in Chinese) http://sobereva.com/395
• "Using Multiwfn to plot conformationally averaged spectrum" (in Chinese) http://sobereva.com/383
• "The use of orbital localization function of Multiwfn and its comparison with NBO and AdNDP analyses" (in Chinese) http://sobereva.com/380
• "Detailed introduction of Multiwfn input files, methods of production and their interconversion" (in Chinese) http://sobereva.com/379
• "Using Multiwfn to perform natural transition orbital (NTO) analysis" (in Chinese) http://sobereva.com/377
• "Using Multiwfn to study overlap degree and centroid distance between orbitals" (in Chinese) http://sobereva.com/371
• "Using DORI function to simultaneously study covalent and non-covalent interactions" (in Chinese) http://sobereva.com/367
• "Calculating oxidation state using LOBA method in Multiwfn" (in Chinese) http://sobereva.com/362
• "Spin density, spin population as well as their plotting and calculation in Multiwfn" (in Chinese) http://sobereva.com/353
• "Using Multiwfn to predict crystal density, heat of vaporization, boiling point and solvation free energy" (in Chinese) http://sobereva.com/337
• "Using Multiwfn to calculate (hyper)polarizability density" (in Chinese) http://sobereva.com/305
• "Some key points and common problems when using Multiwfn+VMD for RDG analysis" (in Chinese) http://sobereva.com/291
• "A method to accurately combine the molecular structure map and plane map drawn by Multiwfn" (in Chinese) http://sobereva.com/274
• "Using Multiwfn to visualize molecular orbitals" (in Chinese) http://sobereva.com/269
• "Using reduced density gradient (RDG) to examine location of AIM critical points" (in Chinese) http://sobereva.com/267
• "Using CASSCF to calculate diradicals and calculation of diradical characteristics" (in Chinese) http://sobereva.com/264
• "Using Multiwfn to calculate NICS_ZZ of tilted and twisted rings" http://sobereva.com/261
• "Calculating dipole moment of each orbital using Multiwfn" (in Chinese) http://sobereva.com/251
• "Several tips for quickly loading files into the Multiwfn program" (in Chinese) http://sobereva.com/237
• "Using Multiwfn to calculate polarizability and hyperpolarizability based on sum-over-states method" (in Chinese) http://sobereva.com/232
• "Using Multiwfn to analyze the polarizability and hyperpolarizability outputted by Gaussian" (in Chinese) http://sobereva.com/231
• "Using Multiwfn to calculate transition electric dipole moment between excited states and electric dipole moment of each excited state" (in Chinese) http://sobereva.com/227
• "Using Multiwfn to plot IR, Raman, UV-Vis, ECD, VCD and ROA spectra" (in Chinese) http://sobereva.com/224
• "Using Multiwfn to study aromaticity by drawing iso-chemical shielding surfaces (ICSS)" (in Chinese) http://sobereva.com/216
• "Drawing AIM topological analysis diagram by combinely using Multiwfn and VMD" (in Chinese) http://sobereva.com/207
• "Studying chemical reaction process via curve map of bond order and anime of ELF/LOL/RDG isosurface" (in Chinese)
  http://sobereva.com/200
• "Using Multiwfn and VMD to analyze and plot electrostatic potential on molecular surface" (in Chinese) http://sobereva.com/196
• "Using Multiwfn to study weak interaction in molecular dynamics" (in Chinese) http://sobereva.com/186
• "Using Multiwfn to perform basin analysis for electron density, ELF, electrostatic potential, density difference and other functions" (in Chinese) http://sobereva.com/179
• "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://sobereva.com/166
• "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://sobereva.com/163
• "Using quantitative molecular surface analysis function of Multiwfn to predict reactive site and analyze intermolecular interaction" (in Chinese) http://sobereva.com/159
• "Using Multiwfn to draw atomic orbitals, study atomic shell structures and the influence of relativistic effects" (in Chinese) http://sobereva.com/152
• "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://sobereva.com/138
• "Plotting transition density matrix graph to analyze electronic transition" (in Chinese) http://sobereva.com/136
• "Using Multiwfn to plot NBO and related orbitals" (in Chinese) http://sobereva.com/134
• "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://sobereva.com/131
• "Using Multiwfn to plot difference map for electron density" (in Chinese) http://sobereva.com/113
• "Using Multiwfn to perform topology analysis and calculate angle of lone pairs" (in Chinese) http://sobereva.com/108
• "Creating animations to analyze electron structure characteristics" (in Chinese) introduced how to create anime by using Multiwfn and shell script.
  http://sobereva.com/86
• "Visual study of weak interactions 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://sobereva.com/68
• "Visual study of electron localization" (in Chinese) graphically introduced ELF, LOL and laplacian function by using Multiwfn.
  http://sobereva.com/63
  

Related tools

If you have developed any tools related to Multiwfn, please send related information to developer E-mail sobereva[at]sina.com, your tool will then be listed here, so that more people have change to access it!

• MCubeGen: Developed by Cheng Zhong. This script is able to invoke Multiwfn to produce cube files in batch. See http://bbs.keinsci.com/thread-18745-1-1.html.
• Utilities of automatic update of Multiwfn, developed by different Multiwfn users:
  http://bbs.keinsci.com/thread-20052-1-1.html
  http://bbs.keinsci.com/thread-20070-1-1.html
  http://bbs.keinsci.com/thread-20109-1-1.html
  http://bbs.keinsci.com/thread-20115-1-1.html
  http://bbs.keinsci.com/thread-36083-1-1.html
  
• molden2aim: By using molden2aim program written by Wenli Zou, Molden input files can be converted to .wfn and .wfx formats, which can be smoothly loaded by Multiwfn. For detail please visit https://github.com/zorkzou/Molden2AIM and consult Section 5.1 of Multiwfn manual.
• GenLocDip: This is a program used to calculate local dipole moment, its analysis relies on output of AIM programs, including Multiwfn. see https://www.chemie.uni-hamburg.de/ac/herrmann/software/genlocdip_e.html
• TAFF (Topological Analysis of Fukui Function): A pipeline has been designed in order to condense Fukui function according to its topological analysis carried out by Multiwfn, see supplmental material of J. Comput. Chem., 38, 481 (2017) for detail.
• ESP-mate: This tool was developed for faciliating plotting electrostatic potential on molecular suface based on the data produced by Multiwfn. see: http://bbs.keinsci.com/thread-5815-1-1.html
• Automatic and Enhanced Manual Execution of Multiwfn:
  https://github.com/bskinn/mwfn-fu
• runMultiwfn.bash, a wrapper for Multiwfn (Linux) written in bash:
  https://github.com/polyluxus/runMultiwfn.bash