IntelCCompiler13. Multiwfn Home. Multiwfn official website has been completely moved to. This codeplex site will no longer be maintained Multiwfn A Multifunctional Wavefunction Analyzer. Project leader Tian Lu. Beijing Kein Research Center for Natural Sciences. Bug reporting, any question or recommend please contact Soberevasina. Download link. Development version 3. OpenMP Open MultiProcessing is an application programming interface API that supports multiplatform shared memory multiprocessing programming in C, C, and. Freelance writers wanted We are looking for a freelance writer to create software reviews, editorials and similar texts in English. Work whenever and wherever you wantMar 2. Multiwfn3. Multiwfn3. Linux. Manual3. 4dev. The latest formal version is 3. Sep 1. 8. Software manual with tutorials in Chapter 4. Manual3. 3. 9. pdf. GUI verison. Multiwfn3. GUI. zip, which does not require any graphical library installed on the system, at the cost of loss of all graph related functionality. Hint For beginners, it is strongly suggested to use Windows version. A few functions of Linux or Mac OS X version are limited, and users may need to manually install some additional files in order to run Linux or Mac OS X version see Section 2. Source code for Windows including all files needed by compiling under Intel Visual Fortran 1. Multiwfn3. 3. 9srcwin. Source code for Linux including all files needed by compiling under Intel Fortran compiler 1. Multiwfn3. 3. 9srclinux. Source code for Mac OS X including all files needed by compiling under Intel Fortran compiler 1. Multiwfn3. 3. 9srcMac. Fgegh. FMultiwfn. To download older versions, click Downloads tab and select corresponding version at righthand side. To download all the slideshows presented in Multiwfn workshop 2. Intel C Compiler 13.0' title='Intel C Compiler 13.0' />DOWNLOADS tab and select Multiwfn workshop 2. They can also be downloaded at the mirrow link. Recent update history. For full update history since version 2. Update. History. txt. Version 3. 4 In developmentNEW FUNCTIONSSingle exponential decay detector SEDD and Density overlap regions indicator DORI proposed in J. Chem. Theory Comput., 1. The advantage of DORI is that it can simultaneously. ELFRDG. An example of using DORI is given at the end of Section 4. On top pair density is supported as user defined function 3. X, Y, Z component of Hamiltonian kinetic energy density have been added as 8. The counterpart of Lagrangian kinetic energy density have been supported as 8. A new method to define plotting plane is added to main function 4 as mode 7. Via this mode one can directly define a plane parallel to a bond and meantime normal to a plane defined by three atoms. See Section 3. 5. Pre resonance Raman spectrum now can be plotted by option 2 of main function 1. Program will prompt the user to select the interested frequency of incident light. IMPROVEMENTS AND CHANGES3. Windows version of Multiwfn will no longer be released. Since Multiwfn 3. The graphical effect of isosurface plotting has been improved, especially for transparent style. When drawing isosurface with Linux and Mac. OS version, the requirement of the equal number of grids in X,Y,Z is removed. The style of atomic labels in plane map drawn by main function 4 now can be directly set by option 1. BUG FIXEDFixed a bug when loading NBO plot file with mixed spherical and cartesian shells. Version 3. 3. 9 Release date 2. Sep 1. 8NEW FUNCTIONSRegion of Slow Electrons Ro. SE, which was proposed in Chem. Phys. Lett., 5. 82, 1. Subfunction 1. 00 is added to main function 8, this new function implements the LOBA method Phys. Chem. Chem. Phys., 1. MOs. See Section 3. Section 4. 8. 4 for. Subfunction 2. 0 is added to main function 1. This function is used to calculate Hellmann Feynman force at each nucleus. See Section 3. 1. Option 1 added to population analysis module for defining fragment. Once the fragment is defined, after the calculation of atomic charges, the fragment charge will be printed together. IMPROVEMENTS AND CHANGESIn the output of multi center bond order calculation, the result in normalized form is printed, this makes multi center bond order comparable for different ring sizes. In addition, for open shell cases, the definition of alpha and beta multi center bond. Section 3. 1. 1. 2 of the manual for details. The definition of multi center DI is similarly changed, see Section 3. Now it is possible to compile Multiwfn without GUI supported, please check COMPLIATION METHOD. In this case you dont need Dislin and Openmotif graphical library when running and compiling Multiwfn. The Science Of Being And Art Of Living. Windows 1. 0 is now formally supported. In Win. 10, old version of Multiwfn will get stuck for about 12 minutes when first time enter GUI. Output file of Gaussian excited state optimization task now can be directly used as input file of main function 1. After performing quantitative molecular surface analysis, the density estimated according to mass and molecular volume is outputed. In option 1 of topology analysis module, user now can input two atomic indices, then corresponding midpoint will be taken as starting point for locating CP. This improvement faciliates locating specific BCP. A,B operation is added to option 1. Section 4. 1. 3. 7 is correpondingly added to manual to illustrate using this feature to evaluate electron density overlap. When drawing gradient lines map by main function 4, the line width of gradient lines now can be set by option 1. In main function menu, users now can directly use option 1. In option 1 of subfunction 5 of main function 1. Alpha and Beta orbitals of unrestricted wavefunction now can be shown. D parameter is added to settings. D map. BUG FIXEDSolved crash problem when performing multi center bond order analysis based on NBO6 output in case of presence of linear dependency of basis functions. Notice. Multiwfn now can be installed on OS X EI Capitan, see https wiki. Mod multiwfn, thanks Henry Rzepa for sharing his experiences Introduction. Multiwfn is an extremely powerful wavefunction analysis program, supports almost all of the most important wavefunction analysis methods. Multiwfn is free, open source, high efficient, very user friendly and flexible. Windows XPVista781. Linux. and Mac OS platforms are supported. All versions can be downloaded at Multiwfn official website. Multiwfn accepts several kinds of files for inputting wavefunction information. Conventional Extended PROAIM wavefunction file,. Molden input file,. NBO. plot file,. Gaussian formatted check file. Other file types such as Gaussian. DMol. 3. grd file,. Special points of Multiwfn1 Comprehensive functions. Almost all of the most important wavefunction analysis methods except for NBO methods are supported by Multiwfn. 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 about 1. High efficiency. The code of Multiwfn is substantially optimized. Most parts are parallelized by Open. MP technology. For time consuming tasks, the efficiency of Multiwfn exceeds analogous programs significantly. Meanwhile, the memory requirement is very. 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. Main functions of Multiwfn. Showing molecular structure and viewing orbitals MO, NBO, natural orbital, etc. Outputting all supported real space functions at a point. Outputting real space function in a line and plot it as curve map.