Limited functions, lack of integration Low efficiency Poor user-interface, lack of readable manual and tutorials Unable to visualize analysis result directly Not free-of-charge, not open-source or distributed priviately Not flexible enough 波函数分析被低估了，大家不懂，教材不行，没有好用的程序ġ0 32/64bit Windows and 64 bit Linux platform Popular quantum chemistry programs also feature a few wavefunction analysis functions Understanding the natural of chemical bonding Providing deeper insights on chemical reactions Predicting reactivity and reactive sites Predicting molecular properties Studying aromaticity Characterizing charge distribution Analyzing non-covalent interactions Analyzing electronic excitation and transferation etc.ĪIM2000, AIMALL, AIMPAC, Xaim, MORPHY, TopMod, TopChem, NBO, AOIM, AdNDP, CheckDen, DGrid, AOMix, NCIPlot, QMForge, CDA, GIMIC, ACID, AOSB, promolden, PAMoC, GaussSum, HiPart, InteGriTy, Bader. Bader’s atoms in molecules (AIM) theory Natural bond orbital (NBO) analysis Frontier molecular orbital theory Some portion of conceptual density functional theory Population analysis Bond order analysis Electron localization / delocalization analysis Charge transferation analysis Orbital composition analysis Basin analysis Molecular surface analysis. Valuable Information (Apart from energy, electric moments, polarizability, spectrum…) Multiwfn 3.0 Tian Lu School of Chemical and Biological Engineering University of Science and Technology Beijing 2013-MAY-15īasic features and usage of Multiwfn Functions, related theories and applications of Multiwfn Presentation on theme: "An introduction to multifunctional wavefunction analysis program"- Presentation transcript:ġ An introduction to multifunctional wavefunction analysis program
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