3.7版的可执行文件包里加入了How to cite Multiwfn.pdf文档，特意详细说明了使用Multiwfn发表文章时应当引用的文章。Multiwfn程序永远免费，恰当引用Multiwfn及其作者的相关工作是对Multiwfn程序发展最大的支持。另外，专门介绍使用Multiwfn做刘述斌教授提出的各种信息论相关的量的文档已发布，见《使用Multiwfn计算各种与信息论相关的量（information-theoretic quantities）》（http://sobereva.com/537）。
支持了卢天提出的IGM under Hirshfeld partition of actual molecular density （IGMH，待发表）方法可视化和定量研究弱相互作用。此方法比起IGM图像效果好得多，而且物理意义更严格，而且基于真实电子密度。见手册3.23.6节的介绍以及4.20.11节的例子。
支持了卢天提出的IBSIW (intrinsic bond strength index for weak interactions，待发表) 指数定量衡量弱相互作用强度，可基于IGM和IGMH分析计算，见手册3.23.5节的介绍。也支持了J. Phys. Chem. A, 124, 1850 (2020)中提出的intrinsic bond strength index (IBSI)定量衡量化学键强度。
支持了ChemPhysChem, 14, 3714 (2013)中提出的high ELF localization domain population and volume (HELP and HELV)方法表征孤对电子特征，见手册4.17.8节的例子。
观看体系结构和轨道的主功能0里的一些改进：加入了几何结构测量功能、高亮部分原子功能、基于特定原子编号获得其所在整个片段中原子序号的功能、切换是否显示氢原子的选项。另外，选择了某轨道后，保存图片文件时文件名将对应于轨道编号以便于管理和避免混淆。Tools下拉菜单里加入了Write settings to GUIsettings.ini和Load settings from GUIsettings.ini选项，分别用于将当前作图设置导出到GUIsettings.ini文件、从GUIsettings.ini文件中读入作图设置。
•Functionality of quantitative molecular surface analysis module (main function 12) has been extended. A new option "14 Calculate area of the region around a specific surface extreme" is added to post-process menu, this is very useful for measuring local surface area (i.e. size) of sigma-hole or pi-hole. See corresponding introduction in Section 3.15.2.2 of manual and practical analysis example in Section 4.12.10. In addition, a new option "15 Basin-like partition of surface and calculate areas" is added, it is useful for unveiling how the whole molecular surface is composed of individual surface basins corresponding to various surface ESP extrema, see study example in Section 4.12.11.
•Exporting loaded or calculated grid data to .vti file is supported by subfunction 2 of main function 100. .vti can be visualized by the very powerful volumetric data visualizer ParaView (freely available at https://www.paraview.org). This function now also supports exporting current structure to .cml file, which can be loaded by ParaView to show molecules.
•Subfunction 17 is added to main function 200, it is used to calculate Coulomb and exchange integral between two orbitals based on uniform grid, see Section 3.200.17 of manual for detail and example. In the future version, evaluating these integrals via analytical method may be also available (in that case the cost will be significantly lower).
•Subfunction 6 of main function 200 now is also able to calculate overlap integral between norm of orbitals of two sets of wavefunctions, this quantity is useful for measuring orbital superposition. See Section 3.200.6 of manual for detail.
•Many data related to Hyper-Rayleigh scattering (HRS) now can be computed via subfunction 7 of main function 200. See Section 3.200.7 of manual for introduction and 4.200.7 for example.
•[2019-Aug-9] Density difference now can be decomposed to orbital contributions. For example, one can use this function to study which NBO orbital(s) have evident contribution to Fukui function. See Section 3.200.13 of manual for introduction and Section 4.200.13 for example.
•[2019-Aug-11] Bond length alternation (BLA), bond order laternation (BOA), bond angle and dihedral alterations for a given chain now can be very easily calculated via subfunction 18 of main function 200. This function is particularly useful for studying conjugated oligomers or conjugated paths. See Section 3.200.18 of manual for introduction and 4.200.18 for example.
•[2019-Aug-20] The procedure of calculating kinetic diameter for small molecules using the method proposed in J. Phys. Chem. A, 118, 1150 (2014) has been illustrated in Section 4.12.12 of manual.
•[2019-Sep-7] Two-level and three-level analyses of first hyperpolarizability have been supported in sum-over-states (SOS) module of Multiwfn. See Section 3.200.8.2 for detail and Section 4.200.8.2 for example.
•[2019-Sep-11] Multiwfn now is able to parse second polarizability from "polar" task of Gaussian and print it in readible format and give relevant information. See updated Section 3.200.7 for introduction and Section 4.200.7 for example.
•[2019-Sep-27] When plotting spectra via main function 11, user can use new option 23 to add spikes at bottom of the spectrum to clearly indicate position of transition energies, different colors can be used to highlight different types of transitions, the height can be used to reflect degree of degenerate. See example in Section 4.11.9 for illustration.
•[2019-Sep-27] An option "Tools - Batch plotting orbitals" is added to menu bar of main function 0. This option can very conveniently save isosurface graphs for a batch of given orbitals.
•[2019-Sep-27] A special form of PDOS, namely "MO-PDOS" now can be plotted by main function 10. MO-PDOS map can clearly reveal contribution to DOS from different sets of MOs. See Section 4.10.5 for introduction and example.
•[2019-Oct-11] Subfunction 2 of main function 100 now can export .mkl file (old Molekel input file). This is particularly useful for ORCA users if they want to use wavefunction generated by other quantum chemistry codes as initial guess of ORCA, namely using other codes to generate .fch or .molden file first, then use Multiwfn to convert it to .mkl, and finally use orca_2mkl test -gbw to convert test.mkl to test.gbw.
•[2019-Oct-13] The real space function generated by 3D cubic spline interpolation based on the grid data in memory is supported as user-defined function with index of -3. This function is more smoother and usually more accurate than the function evaluated by trilinear interpolation (user-defined function -1) when grid spacing is relatively large.
•[2019-Oct-14] In the spectrum plotting function (main function 11), minima and maxima of spectrum can be directly labelled on the spectrum, see updated Section 4.11.3 on how to do this. Exact values of spectrum extrema are now directly printed on screen when choosing option 0 to plot map; the use of option 16 has been completely changed, now it is used to set how to show extreme labels.
•[2019-Oct-15] A new molecular descriptor "Molecular polarity index" (MPI) as well as polar and nonpolar surface areas are automatically outputted after performing quantitative molecular surface analysis for electrostatic potential via main function 12. See Section 3.15.1 for introduction of its definition. The larger the MPI, the higher the molecular polarity.
•[2019-Oct-19] The RESP fitting module now supports generate equivalent constraint file based on point group symmetry of local regions or the entire system, see "Example 5" of Section 4.7.7 for illustration. This feature is particularly useful and convenient if you want to make resulting charges satisfy molecular global or local symmetry.
•[2019-Oct-27] The AV1245 proposed in Phys. Chem. Chem. Phys., 18, 11839 (2016) has been supported as subfunction 11 of main function 9. This index is very useful in quantifying aromaticity of large ring (such as porphyrin). See Section 3.11.10 for introduction and 4.9.11 for example.
•[2019-Nov-16] In the AdNDP module, option 15 is added, which is used to compute orbital composition based on natural atomic orbitals (NAOs) for picked AdNDP orbitals.
•[2019-Nov-19] PEOE is a popular and very fast method of evaluating atomic charges, it has been supported as subfunction 19 of main function 7. This kind of charge is also known as Gasteiger charge. See Section 3.9.17 for introduction and Section 4.7.9 for example.
•[2019-Dec-21] Orbital delocalization index (ODI) is supported to quantify extent of spatial delocalization of orbitals on the whole system or on specific fragment. See Section 4.8.5 for example.
•[2020-Jan-5] Hole delocalization index (HDI) and electron delocalization index (EDI) have been supported in hole-electron analysis module, they are pretty useful in quantifying breadth of spatial distribution of hole and electron. See "Theory 3" of Section 3.21.1.1 for introduction and updated Section 4.18.1 for example.
•[2020-Jan-24] Adding additional fitting center is supported by RESP charge calculation module. See Example 6 of Section 4.7.7 for illustrative application.
•[2019-Jan-27] GUI (option 0) of basin analysis module now supports drawing basins within in rho=0.001 surface (via "Set basin drawing method" - "rho>0.001 region only" option in the menu bar). See updated Section 4.17 of manual for illustration. In addition, this video tutorial is highly suggested to have a look: "Drawing AIM basins (atomic basins) in Multiwfn and VMD" (https://youtu.be/9D5do80XcbI)
•[2019-Jan-28] Subfunction 15 is added to main function 18. It is used to show major MO transitions for all excited states, so that you can quickly recognize basic characteristics of various excited states in terms of MOs
•[2019-Jan-30] The RESP2 charge proposed in DOI: 10.26434/chemrxiv.10072799.v1 now can be easily calculated, see Section 4.7.7.9 for example. RESP2 is very suitable for molecular dynamics purpose.
•[2020-Feb-9] Van der Waals potential and its two components (repulsion potential and dispersion potential) now can be visualized via subfunction 6 of main function 20. See Section 3.23.7 for introduction and Section 4.20.6 for example. This analysis method has been published in DOI: 10.26434/chemrxiv.12148572.v1
•[2020-Feb-13] Bond order density (BOD) and natural adaptive orbital (NAdO) analyses proposed in J. Phys. Chem. A, 124, 339 (2020) has been supported. This is a useful method that can visualize contribution to delocalization index from various spatial regions. See Section 3.200.20 for introduction and 4.200.20 for example.
•[2020-Feb-23] Orbital-weighted Fukui function and orbital-weighted dual descriptor not can be easily calculated, see Section 3.100.16.3 of manual for introduction and 4.100.16.2 for illustrative application. Compared to standard form of Fukui function and dual descriptor, they are able to reasonably applied to systems with (quasi-)degenerate frontier molecular orbitals, such as C60, coronene and cyclo[18]carbon.
•[2020-Mar-5] Pores or free regions in a box (usually simulated by molecular dynamics) can be visualized by subfunction 1 of main function 300, volume of free regions can also be calculated. See Section 3.300.1 for introduction and 4.300.1 for example.
•[2020-Mar-10] Sphericalized atomic radial density now can be easily fitted as multiple Slater type orbitals (STOs) or Gaussian type functions (GTFs) by subfunction 2 of main function 300. This module is quite robust and flexible. See Section 3.300.2 for introduction and Section 4.300.2 for practical examples.
•[2020-Mar-13] The ωcubic electrophilicity index introduced in J. Phys. Chem. A, 124, 2090 (2020) now can be automatically calculated by subfunction 16 of main function 100, see Section 3.100.16 for detail. It is shown that condensed form of this index at halogen atom in halogen bond dimers has ideal linear relationship with binding energy.
•[2020-Apr-3] The high ELF localization domain population and volume (HELP and HELV) defined in ChemPhysChem, 14, 3714 (2013) now can be calculated via basin analysis module. They can be used to study molecular properties that closely related to lone pair electrons. See the ChemPhysChem paper for detailed introduction and Section 4.17.8 of manual for illustration.
•[2020-Apr-10] The unit sphere representation and vector representation of (hyper)polarizability proposed in J. Comput. Chem., 32, 1128 (2011) has been supported as subfunction 3 of main function 300. They are quite useful methods of visualizing (hyper)polarizability tensor, see Section 3.300.3 of manual for introduction and 4.300.3 for example.
•[2020-Apr-19] The intrinsic bond strength index (IBSI) proposed in J. Phys. Chem. A, 124, 1850 (2020) has been supported. It was defined in the framework of IGM and demonstrated to be useful in characterizing strength for chemical bonds. See Section 3.11.9 for introduction and Section 4.9.6 for example.
•[2020-Apr-19] The IGM under Hirshfeld partition of actual molecular density (IGMH) proposed by Tian Lu has been supported as subfunction 11 of main function 20. This new form of IGM purely relies on wavefunction to perform IGM analysis, the result is more physically meaningful and graphical effect is better, though the cost is higher than the original form of IGM, which employs promolecular approximation. See Section 3.23.6 for introduction of IGMH and Section 4.20.11 for example.
•[2020-Apr-26] Scanning tunneling microscope (STM) image now can be well simulated by subfunction 3 of main function 300 of Multiwfn. Both constant height and constant current modes are supported, very nice image can be directly generated. See Section 3.300.4 of manual for introduction and 4.300.4 for example.
•[2020-Apr-26] IBSIW (intrinsic bond strength index for weak interactions) now can be calculated by option 6 of IGM and IGMH analysis modules. See Section 3.23.5 for introduction.
•[2020-Jun-3] Orbital composition now can be computed based on AIM partition by newly added subfunction 11 of main function 17. This function can also computes composition contributed by various kinds of basins, such as ELF basin and Fukui function basin. See Section 4.8.6 for example.
•[2020-Jun-18] Molecular quadrupole and octopole moments now can be calculated via subfunction 2 of fuzzy atomic space analysis module. In addition, by defining fragment using option -5 in this module and then choose subfunction 2, you can calculate fragment dipole/quadrupole/octopole moments, see Section 4.15.3 for example of calculating fragment dipole moment.
•[2020-Jun-27] Electric dipole, quadrupole and octopole moments of present system now can be evaluated analytically by subfunction 5 of main function 300, see Section 3.300.5 of manual for introduction and 4.300.5 for example.
•[2020-Jul-3] The interaction region indicator (IRI) proposed by Tian Lu has been supported as subfunction 4 of main function 20. IRI is a function that able to equally well reveal chemical bond regions and weak interaction regions. See Sections 3.23.8 and 4.20.4 of manual for introduction and example, respectively. IRI is defined in a much simpler way than DORI, while graphical effect is found to be evidently better than DORI.
•[2020-Jul-26] Plotting NMR has been supported in main function 11. Output file of NMR task of Gaussian and ORCA are supported. See Section 3.13.5 of manual for detail and 4.11.10 for example.
IMPROVEMENTS AND CHANGES
•In the menu bar of main function 0, "Measure geometry" is added, by which you can easily measure distance, angle and dihedral between selected atoms.
•Option -2 of AdNDP module has been modified. Now it consists of a few suboptions, via "Set maximum number of candidate orbitals to be printed", one can customize the maximum number of candidate orbitals printed on screen during AdNDP searching.
•The way of plotting electrostatic potential colored vdW surface via script under Linux platform has been described in part 9 of Section 4.A.13.
•The interface for generating ORCA input file (option 12 of subfunction 2 of main function 100) now supports adding diffuse functions and generating input file of sTD-DFT task.
•.vti file (ParaView VTK Image Data) containing scalar data now can be loaded to provide grid data. This makes Multiwfn able to deal with the magnetically induced ring current data calculated by GIMIC 2.0 code.
•.mol2 file now can be used as input file for EEM charge calculation.
•After using option 6/7/16/17 of sum-over-states module of Multiwfn (subfunction 8 of main function 200), variation of all components of beta/gamma with respect to number of considered states / external frequency will be exported to a text file with _comp suffix in current folder.
•Subfunction 22 of main function 100 now is also able to detect pi-like delocalized orbitals for a not exactly planar system, see updated Section 3.100.22 for detail.
•Multiwfn now is able to directly load .gbw file of ORCA program, the user should set "orca_2mklpath" in settings.ini to actual path of the orca_2mkl executable file in ORCA folder.
•A new option "8 Export all surface vertices and surface extrema as vtx.pqr and extrema.pqr" is added to post-process menu of quantitative molecular surface analysis module. In the exported .pqr files, value of mapped function is recorded as the third last column in high precision and a.u.
•[2019-Aug-8] GROMACS .gro format now can be used as input file to provide atomic information
•[2019-Aug-24] The RDGmap.gnu in "examples" folder has been replaced with examples\scripts\RDGscatter.gnu. As described in the updated Section 3.23.1, before plotting sign(λ2)ρ colored RDG scatter map, the output.txt file is no longer needed to be manually processed.
•[2019-Aug-30] In the function "Obtain NICSZZ value for non-planar or tilted system", the plane can be defined via fitting a given set of atoms (in old version you can only use three atoms to define the plane)
•[2019-Sep-2] When input file contains connectivity information, such as .mol2 and .cml, the bonding in GUI will not be automatically determined but displayed according to known connectivity.
•[2019-Sep-11] In main function 0, if an orbital has been selected, then the file name of saved picture will be the corresponding orbital index.
•[2019-Sep-13] Electron excitation analysis modules (e.g. hole-electron analysis) now supports output file of excited state optimization task of Gaussian and ORCA as input file.
•[2019-Sep-14] In the menu of plotting color-filled map, shaded relief map and colored matrix, now one can change color transition method via option "Set color transition", namely the default rainbow transition (Purple-Green-Red) is no longer the only choice. An illustration is given in Section 4.4.1.2 of the manual. At the meantime, the "inowhiteblack" parameter in settings.ini is removed, because the same effect can be equivalently realized by choosing other color transition method instead of the default one.
•[2019-Sep-19] "iprintLMOorder" parameter is added to settings.ini, if it is set to 1, then after completing the generation of LMOs, composition of LMOs will be printed in the order of atoms and atom pairs instead of in order of LMO indices.
•[2019-Sep-21] Output file of NBO7 now could be used for AdNDP, NAOMO, etc. analyses (Earlier versions only support NBO 3,5,6).
•[2019-Sep-22] In the post-process menu, a new option 18 is added, by which you can remove unwanted surface extrema by inputting their indices. Another new option is 19, you can use it to merge some surface extrema, the average coordinate of selected extrema will be employed as the new position.
•[2019-Sep-22] In the population analysis module, if fragment has been defined by option -1, then after population analysis or atomic charge evaluation, not only fragment charge will be given, but also fragment population will be shown.
•[2019-Sep-24] In the post-process menu of hole-electron analysis, an option -1 is added, if its status is manually switch to "Yes", then the outputted cube files (e.g. hole.cub) will have index of currently loaded excited state as suffix.
•[2019-Sep-28] "Toggle showing hydrogens" and "Set atom highlighting" options are added to "Other settings" menu of GUI of main function 0.
•[2019-Oct-12] "isoRGB_same" and "isoRGB_oppo" parameters are added into settings.ini, they are used to set default red, green and blue components of isosurface with same sign and oposite sign as current isovalue, respectively.
•[2019-Oct-19] Customized charge constraint and equivalent constraint now also take effect for the first stage of the standard two-stage RESP fitting procedure. This improvement make RESP charge fitting more flexible.
•[2019-Oct-22] A new parameter "iMCBOtype" is added to settings.ini. If it is set to 1, then the calculated multi-center bond order will correspond to the average between positive and reversed input order of atom indices. If it is set to 2, then all possible permutations of atom indices will be taken into account in the multi-center bond order calculation. See Section 3.11.2 for detail.
•[2019-Oct-29] The function "Decompose Wiberg bond order in NAO basis as atomic orbital pair contributions" introduced in Section 3.11.8 has supported open-shell wavefunction.
•[2019-Oct-30] When outputting calculated Hirshfeld/ADCH/Becke/VDD/CM5 charges, normalized charges are also printed to eliminate the marginal error due to unavoidable inaccuracy of numerical integration
•[2019-Nov-16] The orbital composition analysis function based on natural atomic orbitals (NAOs) now also prints contribution from NAO shells.
•[2019-Nov-21] The sum-over-states module (subfunction 8 of main function 200) now has a new option 19, which is used for scanning w1 and w2 of beta(-(w1+w2);w1,w2), the resulting file can be used to plot "beta vs. w1,w2" relief map to identify possible non-linear optical effects. See Section 4.200.8.1.
•[2019-Dec-2] In the Hirshfeld surface analysis, the area of contact surface between specific atoms in the central molecule and specific atoms in the peripheral molecules can be outputted. See updated Section 4.12.6 of Multiwfn manual for example.
•[2019-Dec-4] The bond orders calculated by Multiwfn now can be easily labelled on molecular structure map by using Multiwfn in combination with GaussView. See updated Section 4.9.1 of manual on how to realize this.
•[2019-Dec-23] A new option "Select fragment" is added to "Tools" submenu of the menu bar of main function 0. After selecting it and input an atom index, the whole fragment where the atom attributes to will be highlighted, and the indices of all atoms in the fragment will be returned. This is useful when you perform analysis based on fragment.
•[2019-Dec-24] The function of generating PSI4 input file (see subfunction 2 of main function 100) now can very easily generate input file of SAPT task. See http://sobereva.com/526 for introduction.
•[2019-Dec-10] The functions for generating input file of PSI4 and MOPAC programs (corresponding options in subfunction 2 in main function 100) have been largely extended
•[2019-Jan-19] Option 9 is added to DOS plotting module, it can be used to show orbital degeneracy in terms of height of discrete lines. See updated examples in Section 4.10.
•[2019-Jan-23] DOS plotting module (main function 10) now support saving current status (plotting settings, fragment definition and orbital information) to a file and loading status from a file, so that you can quickly recover previously saved status. See end of Section 4.10.5 for example.
•[2019-Jan-23] Spectrum plotting module (main function 11) now support saving current plotting settings to a file and loading plotting settings from a file. See updated Section 4.11.3 for example.
•[2019-Jan-24] In MK and CHELPG calculation module, the unit of the coordinate in the file for providing additional fitting centers has been changed to Angstrom (the old version is Bohr)
•[2019-Jan-28 & 2020-Apr-10] "iloadGaugeom" is added to settings.ini. When Gaussian output file is used as input file, if it is set to 1 and 2, then Multiwfn will load final geometry (input orientation and standard orientation, respectively) from this file to obtain atom coordinate information.
•[2019-Jan-30] Spectrum plotting module (main function 11) has supported plotting UV-Vis and ECD spectra for EOM-CCSD task of Gaussian.
•[2020-Feb-8] .dx format has been supported as input file, it is a volumetric data format that can be exported by e.g. Volmap plugin of VMD program.
•[2020-Feb-11] A new option "6 Output orbital overlap matrix in atoms to AOM.txt in current folder" now is available in basin analysis module when electron density is selected as the function for partitioning the basins.
•[2020-Feb-13] .mwfn file is supported as input file and can be exported by some functions (e.g. subfunction 2 of main function 100). This is a new and much better format than others (e.g. wfn/fch/molden) for exchanging wavefunction information. See Section 2.5 of manual for detail. The paper specifically introducing the .mwfn format has been published: ChemRxiv (2020) DOI: 10.26434/chemrxiv.11872524.v1
•[2020-Feb-14] In main function 0, now one can select "Tools" - "Write settings to GUIsettings.ini" to save current visualization state to GUIsettings.ini. In the future, one can use "Tools" - "Load settings from GUIsettings.ini" to retrieve previous visualization state. See Section 3.2 of manual for detail.
•[2020-Feb-21] After generating AIM basins via main function 17, if option 4 is selected, not only localization index and delocalization index matrix will be outputted based on basin indices (like earlier version), but also they will be outputted based on atomic indices.
•[2020-Mar-1] B-N and B-C parameters have been added to HOMA calculation module. B-N parameter has been added to Bird calculation module
•[2020-Mar-20] In the function of exporting orbital wavefunctions (subfunction 3 of main function 200), now one can use such as "h" to choose HOMO, "h-3" to choose HOMO-3, "l+2" to choose "LUMO+2". This improvement makes exporting cube file for frontier orbitals easier.
•[2020-Mar-24] A new option "20 Set number of decimal places for axes" is added to post-process menu of DOS plotting module (main function 10).
•[2020-Apr-18] A new algorithm is employed for calculating atom pair delta-g index in the IGM analysis module. The cost is much lower than before, and at the same time the numerical accuracy is evidently improved.
•[2020-Apr-22] Color of critical points in plane map now can be set by "CP_RGB_2D" parameter in settings.ini.
•[2020-Apr-23] Topology analysis function now can be applied for any real space function that supported by Multiwfn.
•[2020-Apr-23] Option 1 in topology analysis module has been extended. Now a batch of starting points can be directly loaded from a .txt/.pdb/.pqr file, therefore this module now is able to be used to refine the positions of the attractors crudely located by basin analysis module based on evenly distributed grids.
•[2020-Apr-23] Option -4 of basin analysis module is extended, now it can also export located attractors as .pqr file and .txt file, in which the function value at the attractors are recorded.
•[2020-Apr-23&29] Option -3 has been added to post-processing menu of main function 4, in this option there are many suboptions used to adjust plotting settings. Option -4 is also added, it is used to save (load) all plotting settings to (from) an external file (.txt).
•[2020-May-9] All electron excitation analyses related to configurational coefficients, such as hole-electron analysis, now support sTDA or sTDDFT task of ORCA. See updated Section 3.21.A of manual for detail. Due to this improvement and extremely fast speed of sTDA/sTDDFT method, electron excitation analyses are feasible for systems consisting of even more than 500 atoms.
•[2020-May-21] Option 3 has been added to orbital localization analysis module (main function 19). This option can localize specific subset of molecular orbitals, making orbital localization more flexible.
•[2020-May-30] In old versions, topology paths do not exactly reach the final critical point. In the new version, the finally nearly reached critical point is regarded as the final point of the path, and thus the reported length of topology paths becomes more reasonable.
•[2020-May-31] AVmin index proposed in J. Phys. Chem. C, 121, 27118 (2017) has been supported for measuring aromaticity of large ring. See Section 3.11.10 of manual for detail.
•[2020-Jun-2] Calculation of Hirshfeld-I charge becomes significantly easier!!! In the new version, "atmrad" folder is provided in the "examples" directory in Multiwfn binary package, it contains atomic radial densities for all elements in the periodic table (except for lanthanides and actinides) at all possible charged states. If this folder is copied to current folder, then the step of calculating atomic .wfn files will be directly skipped during Hirshfeld-I calculation. See Section 3.9.13 of manual for details and Section 4.7.4 for example.
•[2020-Jun-6] The molden file generated by ORCA and Dalton containing h angular moment now has been perfectly supported.
•[2020-Jun-6] Default extension distance of ICSS analysis has been changed from 6 Bohr to 12 Bohr, which is more reasonable for this kind of analysis.
•[2020-Jun-7] In the RESP charge calculation module, maximum number of RESP iterations and charge convergence threshold now can be set by option 4 in this module.
•[2020-Jun-27] Subfunction 7 of main function 6 now is able to export electric quadrupole and octopole integral matrix between basis functions.
•[2020-Jun-27] In subfunction 21 of main function 100, now one can input "dist" command and then input atom indices for two fragments, then minimum and maximum distances between the fragments, as well as distances between their geometry centers or between their mass centers, will be outputted.
•[2020-Jul-5] In the sum-over-states (SOS) calculation module (subfunction 8 of main function 200), user now can specify incident lights in negative frequencies to compute e.g. beta(-(w1-w2);w1,-w2).
•[2020-Jul-11] Speed of calculating electrostatic potential (ESP) has been significantly improved!!! (faster than old version by more than 20 times) This new code of efficiently evaluating ESP was kindly provided by Jun Zhang and then adapted by Tian Lu.
•[2020-Jul-21] Time spent in loading large .fch/.molden file is notably reduced.
•[2020-Jul-24] When plotting spectra for multiple systems in main function 11, it is no longer need to place the system with maximal number of transitions as the first term in the multiple.txt.
•[2020-Aug-13] The option 1 in conceptual density functional theory analysis module (subfunction 16 of mainfunction 100) now is able to generate ORCA input files for producing N.wfn, N+1.wfn and N-1.wfn. User should select option -2 to switch the program to ORCA before selecting option 1.
•[2020-Aug-14] -nt and -uf arguments now can be added to command line of running Multiwfn to specify number of threads and index of user-defined function, respectively. -set can be used to specify position of settings.ini file. For example, Multiwfn phenol.wfn -nt 12 -set /sob/settings.ini. -silent argument can request Multiwfn run in silent mode. See Section 2.2 for more information.
IMPROVEMENTS ON MANUAL
•[2019-Aug-8] Section 4.18.9 is added to the manual to illustrate how to transform transition density to natural orbitals and export them as .molden and .wfx files.
•[2019-Aug-24] The way of plotting sign(λ2)ρ colored IGM scatter map has been described at the end of Section 4.20.10.1.
•[2019-Sep-14] A new Section 4.4.1.2 is added to the manual to further illustrate skills of plotting plane map.
•[2019-Sep-17] Average local ionization energy (ALIE) colored molecular surface map now can be very easily drawn based on VMD script, see updated Section 4.12 of manual on how to realize this. This kind of map is quite useful for studying possible sites of electrophilic attack.
•[2019-Sep-28] Section 4.200.6.2 is added to the manual to show how to evaluate contribution of lone pair of an atom to various MOs by means of orbital localization analysis and orbital correspondence analysis.
•[2020-Feb-21] Section 4.12.13 is added to the manual to illustrate how to analyze local electron affinity.
•[2020-Feb-21] In the output of Mulliken, SCPA, Stout-Politzer and NAO orbital composition analysis, contribution of various angular moment of shells are directly printed.
•[2020-Mar-1] A document "Calculating information-theoretic quantities and some relevant quantities by Multiwfn" is added to "Resources" page of Multiwfn website. This document briefly illustrates how to use Multiwfn to calculate the very valuable information-theoretic quantities proposed by Prof. Shubin Liu in recent years.
•[2020-Mar-1] "Trick: Perform ESP analysis on molecular surface solely based on cube files" is added to end of Section 4.12.1.
•[2020-Apr-22] A document "How to cite Multiwfn.pdf" is provided in Multiwfn binary package since this version.
•[2020-Apr-23] Section 4.2.7 is added to the manual. This section illustrates how to use attractors determined by basin analysis module as initial guessing points for searching critical points by topology analysis module. This skill guarantees that all maxima of positive part and minima of negative part of a function with complicated distribution can be exactly located.
BUG FIXED
•Fixed: For a molecule of very long chain, the main function 0 is unable to plot the system.
•Fixed: When plotting DOS for beta spin, the vertical dash line does not correspond to beta-HOMO.
•[2019-Aug-28] Fixed: Some functions are incompatible with output file of ORCA 4.2
•[2019-Sep-11] Fixed: For some large systems, the Hirshfeld-I charge is completely wrong or the calculation will crash.
•[2019-Sep-12] Fixed: Multiwfn crash during Hirshfeld surface analysis if atomic densities are evaluated based on atomic .wfn files.
•[2019-Sep-24] Fixed: The outputted new.gjf by simple energy decomposition analysis function (subfunction 5 main function 21) does not work for Linux version of Gaussian16
•[2019-Oct-24] Fixed: Output file of anharmonic analysis of Gaussian program for linear molecule cannot be loaded to plot vibrational spectrum by main function 11
•[2019-Nov-4] Fixed: Cannot normally invoke cubegen to plot electrostatic potential by main function 3.
•[2019-Nov-20] Fixed: The excited state dipole moments outputted by option 4 of subfunction 5 of main function 18 are wrong if the origin of the system is not placed at nuclear charge center.
•[2020-Feb-20] Fixed: Molden file containing certain kinds of transition metals generated by Grimme's xtb code cannot be properly loaded.
•[2020-May-28] Fixed: Unit conversion factor between eV and nm is marginally inaccurate.
•[2020-Jun-28] Fixed: The unsymmetrized transition density matrix (TDM) between two excited states generated by subfunction 9 of main function 18 is incorrect. This bug does not affect symmetrized TDM作者Author: 冰释之川 时间: 2020-8-15 09:01 本帖最后由 冰释之川 于 2020-8-15 09:12 编辑
