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Multiwfn online manual
4 Tutorials and Examples
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Multiwfn online manual
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1. Overview
2. General information
2. General information
2.1 Install
2.2 Using Multiwfn
2.3 Files of Multiwfn
2.4 Parallel implementation
2.5 Input files and wavefunction types
2.6 Real space functions
2.7 User-defined real space function
2.8 Graphic formats and image size
2.9 Analysis of periodic systems
3. Functions
3. Functions
3.2 Showing molecular structure and viewing orbitals / isosurfaces (0)
3.3 Outputting all properties at a point (1)
3.4 Outputting and plotting specific property in a line (3)
3.5 Outputting and plotting specific property in a plane (4)
3.6 Outputting and plotting specific property within a spatial region (5)
3.7 Custom operation, promolecular and deformation properties (options 0, -1, -2)
3.8 Checking & modifying wavefunction (6)
3.9 Population analysis and calculation of atomic charges (7)
3.10 Orbital composition analysis (8)
3.11 Bond order analysis (9)
3.12 Plotting density-of-states (DOS), photoelectron spectrum (PES), and COHP (10)
3.13 Plotting IR, Raman, UV-Vis, ECD, VCD, ROA and NMR spectra (11)
3.14 Topology analysis (2)
3.15 Quantitative analysis of molecular surface (12)
3.16 Processing grid data (13)
3.17 Adaptive natural density partitioning (AdNDP) analysis (14)
3.18 Fuzzy atomic space analysis (15)
3.19 Charge decomposition analysis and plotting orbital interaction diagram (16)
3.20 Basin analysis (17)
3.21 Electron excitation analysis (18)
3.22 Orbital localization analysis (19)
3.23 Visual study of weak interaction (20)
3.24 Energy decomposition analysis (21)
3.25 Conceptual density functional theory (CDFT) analysis (22)
3.26 Extended Transition State - Natural Orbitals for Chemical Valence (ETS-NOCV) analysis
3.27 (Hyper)polarizability analysis (24)
3.28 Electron delocalization and aromaticity analyses (25)
3.100 Other functions, part 1 (100)
3.200 Other functions, part 2 (200)
3.300 Other functions, part 3 (300)
4. Tutorials and Examples
4. Tutorials and Examples
Prologue and generation of input files
4.0 View orbitals and structure
4.1 Calculate properties at a point
4.2 Topology analysis
4.3 Output and plot various properties in a line
4.4 Output and plot various properties in a plane
4.5 Generate grid data and view isosurface map
4.6 Modify and check wavefunction
4.7 Population analysis and atomic charge calculation
4.8 Molecular orbital composition analysis
4.9 Bond order analysis
4.10 Plot density-of-states (DOS) maps
4.11 Plot various kinds of spectra
4.12 Quantitative analysis of molecular surface
4.13 Process grid data
4.14 Adaptive natural density partitioning (AdNDP) analysis
4.15 Fuzzy atomic space analysis
4.16 Charge decomposition analysis and plotting orbital interaction diagram
4.17 Basin analysis
4.18 Electron excitation analysis
4.19 Orbital localization analysis
4.20 Visual study of weak interactions
4.21 Energy decomposition analysis
4.22 Examples of conceptual density functional theory (CDFT) analysis
4.23 Examples of ETS-NOCV analysis
4.24 Examples of (hyper)polarizability analyses
4.25 Examples of electron delocalization and aromaticity analyses
4.100 Other functions (Part 1)
4.200 Other functions (Part 2)
4.300 Other functions (Part 3)
4.A Special topics and advanced tutorials
5 Skills
5 Skills
5.1 Make Multiwfn support more quantum chemistry programs
5.2 Running Multiwfn in silent mode
5.3 Running Multiwfn in batch mode
5.4 Copy outputs from command-line window to clipboard
5.5 Make command-line window capable of recording more outputs
5.6 Rapidly load a file into Multiwfn
5.7 Make use of cubegen utility in Gaussian package to reduce computational time
5.8 Some tips on achieving ideal drawing quality
6 Appendix
6 Appendix
6.1 Setting up running environment for Gaussian in Windows
6.2 The routines for evaluating real space functions
6.3 Detail of built-in atomic densities
6.4 Details about supplying inner-core electron density for the wavefunctions involving pseudopotential
6.5 Check sanity of wavefunction
6.6 Special functions
6.7 About providing Fock/KS matrix to Multiwfn
4 Tutorials and Examples
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