From owner-chemistry@ccl.net Thu Mar 10 08:38:00 2011 From: "Tian Lu sobjubao..yahoo.com.cn" To: CCL Subject: CCL:G: Multiwfn 2.0 released Message-Id: <-44104-110310021535-28139-fpUGS4QmSpjaCMEn/KzFbQ-,-server.ccl.net> X-Original-From: "Tian Lu" Date: Thu, 10 Mar 2011 02:15:33 -0500 Sent to CCL by: "Tian Lu" [sobjubao/a\yahoo.com.cn] Dear CCLers, Multiwfn version 2.0 is now available on http://multiwfn.codeplex.com Multiwfn is a free, open-source, user-friendly program aims for wavefunction analysis, current version is based on Windows platform. Main file types supported by Multiwfn including .wfn/.wfx (Conventional / Extended PROAIM wavefunction file), .31~.40 (NBO plot file) and .fch (Gaussian formatted check file). Main features of Multiwfn 2.0 1) Showing molecular structure and previewing orbitals (MO, NBO, natural orbital, etc.). 2) Outputting all supported properties at a point. 3) Outputting properties in a line and plotting curve map. 4) Outputting properties in a plane and plotting graph. Supported graph types including filled-color map, contour map, relief map (with/without projection), gradient map. 5) Outputting properties in a spatial scope, data can be exported to Gaussian-type grid file (.cub) and can be viewed in terms of isosurface. Setting up grid is very flexible and convenient. 6) For property calculation in one, two and three dimension, the operations between data generated from multiple files can be defined. 7) Promolecular and deformation properties of all built-in functions are supported. 8) User can decide the wavefunction informations belong to which atoms and which orbitals will be used for subsequent analysis, uninteresting parts can be discarded. 9) Checking and modifying wavefunction. Including assigning, exchanging, translating & duplicating, etc. 10) Population analysis. Hirshfeld, Voronoi deformation density (VDD), Mulliken, Lowdin, SCPA, Modified MPA (SCPA, Stout & Politzer, Bickelhaupt) and Becke population are supported. 11) 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. 12) Bond order analysis. Mayer bond order (up to 6-centers), Wiberg bond order in Lowdin orthogonalized basis and Mulliken bond order (can be decomposed to orbital contributions) are supported. 13) Plotting Total/Partial/Overlap population density-of-states (DOS). 14) Plotting IR/Raman/UV-Vis spectrum, parameters (broadening function, FWHM, etc.) can be controlled by user. 15) Some utilities functions: Plotting scatter map for two functions in specific spatial scope, integrating a 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 from converged wavefunction or multiple fragment wavefunctions, etc. The real space functions supported by Multiwfn including electron density (and its gradient and laplacian), electrostatic potential, electron localization function(ELF), localized orbital locator(LOL), Fermi hole, etc. please visit http://multiwfn.codeplex.com for detail. ------------ Tian Lu sobereva]|[sina.com Institute of chemical and biological technology, University of Science and Technology Beijing, China ------------