Multiwfn is designed as an interactive program, prompts shown in each step clearly instructs users what need to do next, Multiwfn also never print obscure messages, hence there is no any barrier even for beginners. Besides, there are more than twenty practical examples in the manual, which would be very helpful for new users.
No third-part plotting softwares are required:
· A high-level graphical library DISLIN is invoked internally and automatically by Multiwfn for visualizing results, most of plotting parameters are adjustable by users in an interactive interface. Thus the procedure of wavefunction analysis is remarkably simplified, especially for studying distribution of real space function.
· 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.
· Showing molecular structure and previewing orbitals (MO, NBO, natural orbital, etc.).
· Outputting all supported properties at a point.
· Outputting properties in a line and plotting curve map.
· Outputting properties in a plane and plotting graph. Supported graph types including filled-color map, contour map, relief map (with/without projection), gradient map, vector field map.
· Outputting properties in a spatial scope, data can be exported to Gaussian-type grid file (.cub) and can be viewed in terms of iso surface. Setting up grid is very flexible and convenient.
· For property calculation in one, two and three dimension, the operations between data generated from multiple files can be defined.
· Promolecule and deformation properties of all built-in functions are supported.
· User can decide the wavefunction informations belong to which atoms and which orbitals will be used for subsequent analysis, uninteresting parts can be discarded.
· Topology analysis for electron density, ELF/LOL, laplacian etc. Critical points and gradient paths can be searched and visualized in terms of 3D or plane graph. Interbasin
· surfaces can be drawn.
· Checking and modifying wavefunction. Including assigning, exchanging, translating & duplicating, etc.
· Population analysis. Hirshfeld, VDD (Voronoi deformation density), Mulliken, Löwdin, Modified MPA (SCPA, Stout & Politzer, Bickelhaupt), Becke, ADCH (Atomic dipole moment corrected Hirshfeld), CHELPG and Merz-Kollmann methods are supported.
· Orbital composition analysis. Multiwfn outputs composition of basis functions, shells, atoms and intra-/inter-fragments in each orbital. Partition methods defined by Mulliken, Stout & Politzer, Ros & Schuit (SCPA) and Hirshfeld are supported.
· Bond order analysis. Mayer bond order, multi-center bond order (up to 6-centers), Wiberg bond order in Löwdin orthogonalized basis and Mulliken bond order (can be
· decomposed to orbital contributions) are supported.
· Plotting Total/Partial/Overlap population density-of-states (DOS).
· Plotting IR / Raman / UV-Vis spectrum, parameters (broadening function, FWHM, etc.) can be controlled by user.
· Some utilities functions: Plotting scatter map for two functions in specific spatial scope, integrating a real space function in whole space by Becke method, evaluating overlap integral between alpha and beta orbital, monitoring SCF convergence process, generating Gaussian input file with initial guess fr
|Installation||Instal And Uninstall|
|Keywords||wavefunction analysis, topology analysis, molecular structure, analysis, analize, wavefunction|
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