• Multiwfn 3.6正式版隆重發布！

    Multiwfn 3.6正式版隆重發布！

    文/Sobereva @北京科音  2019-May-21


    Multiwfn的上個正式版3.5是2018年4月16日發布的，經過近一年有余的不斷改進和完善，Multiwfn 3.6正式版終于正式發布！目前已經可以在官網上http://www.shanxitv.org/multiwfn下載。

    近一年來Multiwfn更新極度頻繁，帶(dev)后綴的開發版在Multiwfn官網上甚至有時候一天就能更新兩次。各種最新改進始終體現在官網上的update history頁面里，到今日3.6正式版發布為止，各種新功能和改進合計已經有約一百條，可以說有了飛躍性的進步。強烈所有Multiwfn用戶立刻更新到3.6版！

    隨著程序的進步，手冊也在不斷地擴充、完善，為此花費了極大的精力，3.5版手冊是522頁，而3.6正式版的手冊已達717頁。由于手冊已經很龐大，為了讓新用戶可以快速從中找到做自己需要的分析對應的章節，特意在可執行文件包里增加了quick start文檔，用戶可以迅速從中查到自己要做的分析在哪一節有詳細介紹、在哪一節有具體例子。還專門撰寫了《Multiwfn FAQ》（http://www.shanxitv.org/452），匯總了所有Multiwfn用戶常見問題。

    相對于3.5版，完整的更新列表在此文末尾給出了。所有更新中，意義比較大的和值得一提的，我在下面羅列一下。

    ? 增加了超級方便的一次性把幾乎所有概念密度泛函理論里定義的量一次性全都輸出的功能，比如福井函數、雙描述符、軟度、電負性、親電指數等等，把需要算這些量的研究者從繁重的手工操作中大為解放，還避免了算錯的可能。詳見《使用Multiwfn超級方便地計算出概念密度泛函理論中定義的各種量》（http://www.shanxitv.org/484）
    ? 支持了RESP電荷計算。Multiwfn的RESP電荷計算功能在我來看已經做得完美了，非常靈活，操作步驟極為簡單，結合cubegen計算RESP電荷非常快，遠比antechamber，尤其是R.E.D好用得多，算是稱作RESP電荷計算的革命我覺得也不為過。相關文章：《RESP擬合靜電勢電荷的原理以及在Multiwfn中的計算》（http://www.shanxitv.org/441）、《計算RESP原子電荷的超級懶人腳本（一行命令就算出結果）》（http://www.shanxitv.org/476）
    ? 支持了基于力場的能量分解，可以用于非常大的體系的能量分解，還能隨意定義片段、圖形化展現原子對作用能的貢獻，是很有用的功能。見《使用Multiwfn做基于分子力場的能量分解分析》（http://www.shanxitv.org/442）
    ? Multiwfn已可以在做靜電勢相關分析的時候調用Gaussian里的cubegen，這對大體系的靜電勢分析的耗時甚至能降低一個乃至兩個數量級，對于常做靜電勢相關分析的用戶至關重要。見《Multiwfn現已可以調用cubegen使靜電勢分析耗時有飛躍式的下降！》（http://www.shanxitv.org/435）
    ? Multiwfn支持了對非限制性開殼層波函數做雙正交化，使得這類波函數在討論的時候能夠像RO波函數一樣方便，不再需要考慮alpha和beta兩套軌道，在討論雙自由基特征等場合也非常有用。詳見《用于非限制性開殼層波函數的雙正交化方法的原理與應用》（http://www.shanxitv.org/448）
    ? 支持了core-valence bifurcation (CVB)指數，對于研究氫鍵很有幫助，見《使用Multiwfn計算CVB指數考察氫鍵強度》（http://www.shanxitv.org/461）
    ? 在軌道定域化分析功能上做了很多擴展。可以給出所有軌道質心的位置，從圖上一看就知道哪個LMO出現在哪，非常直觀，省得一個一個看軌道了。而且還可以給出LMO的偶極矩、研究鍵的極性，見更新后的《Multiwfn的軌道定域化功能的使用以及與NBO、AdNDP分析的對比》（http://www.shanxitv.org/380），以及《Multiwfn支持的分析化學鍵的方法一覽》（http://www.shanxitv.org/471）。在做完軌道定域化之后自動輸出軌道成份時，計算成份的方法改為了可靠得多的Hirshfeld方法
    ? 考察氧化態的LOBA方法用的軌道成分分析方法改為了比原先用的SCPA可靠得多的Hirshfeld方法，由于SCPA方法不可靠而導致的原先個別計算不理想的體系如OsO4的結果已經完全合理，見更新后的《使用Multiwfn通過LOBA方法計算氧化態》（http://www.shanxitv.org/362）
    ? 增加了繪制光電子譜的功能，見《使用Multiwfn繪制光電子譜》（http://www.shanxitv.org/478），是很多研究者急需的功能
    ? 給Multiwfn增加了腳本，可以極其方便快捷地獲得效果絕佳的分子軌道圖，見《使用Multiwfn+VMD快速繪制高質量分子軌道等值面圖（含視頻演示）》（http://www.shanxitv.org/447），特別是《用VMD繪制藝術級軌道等值面圖的方法（含演示視頻）》（http://www.shanxitv.org/449）
    ? 給Multiwfn增加了腳本，可以非常簡單快速地獲得效果十分理想的靜電勢著色的分子表面圖，見《使用Multiwfn+VMD快速地繪制靜電勢著色的分子范德華表面圖和分子間穿透圖（含視頻演示）》（http://www.shanxitv.org/443）
    ? Multiwfn已支持了Grimme的xtb程序輸出的波函數，這開啟了巨大體系波函數分析的大門，這在此文里已經體現出來了：《巨大體系的范德華表面靜電勢圖的快速繪制方法》（http://www.shanxitv.org/481）
    ? 顯著改進了態密度（DOS）繪制功能。支持了基于Hirshfeld和Becke方式計算軌道成份。對非限制性波函數已可以將alpha和beta軌道一起考慮。在繪圖效果方面做了不少改進，還增加了不少選項可以更靈活地設定作圖參數。目前在定義片段時可以直接根據角動量來定義。見《使用Multiwfn繪制態密度(DOS)圖考察電子結構》（http://www.shanxitv.org/482）
    ? Multiwfn的自動識別pi軌道的功能有了質的飛躍，現已可以對非平面體系識別定域化的pi軌道，從而非常方便地考察pi電子的各種特征，詳見《在Multiwfn中單獨考察pi電子結構特征》（http://www.shanxitv.org/432）。另外，此功能還可以計算任意軌道的pi成份，實際意義很大，見《Multiwfn已支持計算任意軌道的pi成份》（http://bbs.keinsci.com/thread-13110-1-1.html）
    ? 可以導出pqr格式的文件，使得結合VMD時可以根據Multiwfn計算的各種原子屬性進行著色，見《使用Multiwfn+VMD以原子著色方式表現原子電荷、自旋布居、電荷轉移、簡縮福井函數》（http://www.shanxitv.org/425）
    ? 支持了計算分子長寬高和直徑的功能，見《使用Multiwfn計算分子的長寬高以及顯示分子的主軸》（http://www.shanxitv.org/426）
    ? Multiwfn繪制光譜的模塊得到了改進。已經可以繪制拉曼光學活性光譜（ROA），見《使用Multiwfn繪制紅外、拉曼、UV-Vis、ECD、VCD和ROA光譜圖》（http://www.shanxitv.org/224）。還支持基于ORCA的SOC-TDDFT輸出文件繪制考慮旋軌耦合的光譜，見《使用ORCA在TDDFT下計算旋軌耦合矩陣元和繪制旋軌耦合校正的UV-Vis光譜》（http://www.shanxitv.org/462）。基于Gaussian非諧振計算的輸出文件繪制光譜時已可以包含合頻和泛音。結合新添加的腳本可以超級容易地批量繪制光譜，見《使用Multiwfn一鍵批量產生各類光譜圖（含演示視頻）》（http://www.shanxitv.org/479）
    ? Multiwfn已支持了超過20種動能泛函，詳見手冊2.7節
    ? Multiwfn的MK和CHELPG計算模塊現已可以考察任意讀入的原子電荷對靜電勢的重現性，還可以借助VMD圖形化展現，見手冊4.7.8節。這對于關注原子電荷的研究者挺有幫助
    ? 支持了在ACS Omega, 3, 18370 (2018)新提出的基于信息理論定義的芳香性指數，見手冊3.18.11節
    ? 球對稱平均的ELF和LOL現已可以計算，這可以用于做J. Comput. Chem., 38, 2258 (2017)和J. Phys. Chem. C, 123, 4407 (2019)中提出的DFT泛函的ELF調控、LOL調控。見3.100.4節
    ? 支持了劉述斌教授在J. Chem. Phys., 126, 244103 (2007)中提出的能量分解方法，見3.24.2節的介紹和4.21.2節的例子
    ? 結合VMD已可以繪制漂亮的填色Hirshfeld/Becke表面圖，對于研究弱相互作用，特別是晶體分子中的弱相互作用極其有用，見《使用Multiwfn結合VMD繪制Hirshfeld surface圖分析分子晶體中的弱相互作用》（https://www.bilibili.com/video/av35738671/）
    ? Multiwfn繪制平面圖的功能已經支持對繪制內容平移和旋轉，詳見http://bbs.keinsci.com/thread-11037-1-1.html
    ? 在很多顯示三維結構的界面上增加了設置光源、標簽類型、字體顏色等設定的選項，圖像效果不好、標簽看不清楚等問題得到了極大的避免
    ? Multiwfn的顯示效果得到了不少改進，保存出的圖像的字體明顯比原先舒服了很多
    ? 拓撲分析的鍵徑產生功能做了并行化，速度有了飛躍
    ? 支持了將某個點（比如可以是AIM分析的BCP位置）的實空間函數值分解為任意類型軌道貢獻的功能，如果結合定域化軌道，有點類似于NBO的NBCP分析。見手冊4.2.4節的例子
    ? 擴充了域分析功能使之更為靈活，比如可以用來考察分子孔洞的特征，見《使用Multiwfn可視化分子孔洞并計算孔洞體積》（http://www.shanxitv.org/408）
    ? 改進了拓撲分析功能，使之變得靈活得多。產生鍵徑后，可以要求只保留特定片段間的鍵徑和BCP而刪除其它的。選項-1設定臨界點搜索參數的界面里增加了子選項10，可以要求搜索臨界點時只考慮特定原子構成的區域。選項-4中的刪除臨界點功能可以根據類型和與分子片段的距離進行刪除。手冊4.2.6節的例子對這些改進有所體現。
    ? 通過腳本可以將Multiwfn與VMD聯用，非常簡單快速地繪制出效果特別理想的臨界點+拓撲路徑圖，見《使用Multiwfn+VMD快速地繪制高質量AIM拓撲分析圖（含視頻演示）》（http://www.shanxitv.org/445）
    ? 用主功能1里計算原子核位置的屬性時，會直接給出扣除這個原子的核對靜電勢貢獻后的靜電勢，這對于研究很多問題有用，比如預測和解釋pka、基于單體和二聚體狀態下原子核位置靜電勢的改變量預測結合能（見手冊4.1.2節）
    ? mol、gjf和chk文件現在都可以直接作為輸入文件，省得載入前還得轉換。關于chk的情況見http://bbs.keinsci.com/thread-12912-1-1.html
    ? 支持了非正交格子的cube文件，但僅限于通過主功能13做格點數據間相互運算以及導出cube文件的功能
    ? 支持了對ORCA常見類型任務產生輸入文件的功能，詳見《Multiwfn已經可以產生ORCA中最常用計算級別的輸入文件》（http://bbs.keinsci.com/thread-13109-1-1.html）。一個實際應用例子見《Simulating UV-Vis and ECD spectra using ORCA and Multiwfn》（http://www.shanxitv.org/485）
    ? 對一些功能顯著提升了效率，比如大體系的CDA分析

    在電子激發分析方面，3.6版可以說是有了翻天覆地的改進！功能總量是原先的約三倍，原有代碼也大幅度改寫。相關重要新功能和改進實在太多，就不逐一說明了，請閱讀《Multiwfn支持的電子激發分析方法一覽》（http://www.shanxitv.org/437）。

    在下一個Multiwfn大版本中，預計加入自然布居分析（NPA）功能，屆時Multiwfn依賴于NBO程序輸出信息的那些功能，比如基于NAO做軌道成分分析、AdNDP分析、Wiberg鍵級分解為原子軌道作用等，也預計將能夠獨立使用而不再依賴于NBO。

    Multiwfn的開發離不開廣大用戶的支持，希望繼續用戶們積極關注Multiwfn的開發，多向周圍研究者推廣，使得Multiwfn的價值能更充分地發揮出來。


    NEW FUNCTIONS

    • A very powerful and easy-to-use RESP module is added into main function 7 (Population analysis). It can calculate the well-known ElectroStatic Potential (RESP) charge proposed in J. Phys. Chem., 97, 10269 (1993), and can also calculate ESP fitting charges under various customized conditions such as atomic equivalence constraint and fragment charge constraint. Multiple conformation is fully supported. See Section 3.9.16 for detailed introduction and Section 4.7.7 for examples. This module should be able to bring a revolution in the field of RESP charge derivation.
    • Energy decomposition analysis based on UFF/AMBER/GAFF molecular forcefield is supported as subfunction 1 of main function 21. See corresponding introduction in Section 3.24.1 and examples in Section 4.21.1 of the manual.
    • A new parameter "cubegenpath" is introduced into settings.ini file. If the parameter is set to actual path of cubegen utility of Gaussian package and the input file is .fch/fchk type, for most analyses of electrostatic potential (ESP), such as plotting plane map of ESP, molecular surface analysis of ESP, the ESP data will be calculated using cubegen instead of internal code of Multiwfn, the overall computational time will be significantly reduced, especially for large systems (since speed of calculating ESP by cubegen is evidently faster than current version of Multiwfn). See Section 5.7 of manual for detail.
    • If .chg file is used as input file, now it can be converted to .pqr file using subfunction 2 of main function 100. The .pqr file can be directly loaded into VMD. This feature is very useful if you want to vividly exhibit atomic properties (e.g. atomic charges, atomic spin populations, condensed Fukui function) calculated by Multiwfn by means of coloring atoms. See Section 4.A.10 of the manual for illustration.
    • Subfunction 21 of main function 100 is extended, now it can easily calculate molecular length/width/height and diameter. See Section 4.200.21 of the manual for example.
    • Raman optical activity (ROA) spectrum now can be plotted via main function 11 based on Gaussian output file, see Section 3.13 for detail and Section 4.11.7 for example.
    • Almost all kinds of kinetic energy density (more than twenty) have been supported by Multiwfn as user-defined function 1200. See corresponding part of Section 2.7 of the manual for detail.
    • Option -3 is added to MK and CHELPG charges calculation module, by using it, it is able to examine electrostatic potential reproducibility of given atomic charges around the whole system or around specific region, see Section 4.7.8 for example.
    • Biorthogonalization between alpha and beta orbitals is supported as subfunction 12 of main function 100. For UHF or UKS wavefunction, after applying this transformation, alpha orbitals will be almost perfectly paired with beta orbitals, so that you no longer need to separately discuss two set of spin orbitals, this makes analysis of orbitals much easier. See Section 3.100.12 for introduction and 4.100.12 of example.
    • The aromaticity index defined based on information-theoretic quantities in ACS Omega, 3, 18370 (2018) has been supported as subfunction 12 of main function 15. See Section 3.18.11 for detail.
    • The core-valence bifurcation (CVB) index, which is a useful quantity of distinguishing strength and classifying H-bonds, now is supported as subfunction 1 of main function 200, see Section 3.200.1 for introduction and example.
    • In main function 19, center position of localized molecular orbitals (LMOs) can be given and directly visualized, see updated Section 4.19.1 for example. In addition, dipole moment of LMOs and bond polarity now can be studied, see Section 4.19.4 for example. Introduction of related theories have been added to Section 3.22.
    • The spherically symmetric average ELF and LOL now can be calculated by subfunction 4 of main function 100, see Section 3.100.4 for detail. These quantites are key ingredient of the ELF-tuning and LOL-tuning, which were proposed in J. Comput. Chem., 38, 2258 (2017) and J. Phys. Chem. C, 123, 4407 (2019), respectively.
    • A "quick start" document has been added into binary package, it should be particularly useful for new Multiwfn users, since via this they can quickly find needed information for performing common analyses.
    • The energy decomposition method proposed by Shubin Liu in J. Chem. Phys., 126, 244103 (2007) has been supported as subfunction 2 of main function 21. Please check Section 3.24.2 for introduction and Section 4.21.2 for example.
    • The density-of-states (DOS) plotting module now has a special interface aiming for easily plotting photoelectron spectrum (PES) based on (generalized) koopmans theorem, see Section 3.12.4 for introduction and Section 4.10.4 for example.
    • Subfunction 22 of main function 100 has been significantly extended, now it can automatically detect pi orbitals based on localized molecular orbitals for both planar and non-planar systems; moreover, pi composition of any kind of orbitals can be evaluated. This feature makes separate study of sigma and pi electrons extremely easy for any system. See Section 3.100.22 of the manual for detail and Section 4.100.22 for illustrative application.
    • Subfunction 16 has been added to main function 100, it can automatically calculate all important quantities defined in the framework of conceptual density functional theory via minimal steps (including Fukui function and dual descriptor as well as their condensed form, Mulliken electronegativity, hardness, electrophilicity and nucleophilicity index, softness, local softness, relative electrophilicity and nucleophilicity, etc.)

    UPDATES ABOUT ELECTRON EXCITATION ANALYSIS MODULE

      Numerous improvements and changes have been made for main function 18, they are summarized as follows. At the meantime, the corresponding sections of the manual have been significantly rewritten.

    • Hole-electron analysis module has been significantly rewritten. Definition of some indices have been changed and the result will be different to older version. This module now supports a new definition for measuring overlap between hole and electron, it is named as Sr, while the old one is named as Sm. Basis function, atom and fragment contribution to hole and electron distribution now can be directly printed. In addition, atom and fragment contribution can be vividly plotted as heat map. See Section 3.21.1 for introduction and Section 4.18.1 for example.
    • The Λ (Lambda) index proposed in J. Chem. Phys., 128, 044118 (2008) has been supported as subfunction 14 of main function 18, it has been prevalently employed in literatures to determine type of electron excitations. See Section 3.21.14 for introduction.
    • By newly added subfunction 13 of main function 18, natural orbitals for a batch of selected excited states can be generated and exported to .molden file. See Section 3.21.13 for detail and Section 4.18.13 for example.
    • The transition density matrix plotting function (subfunction 2 of main function 18) now can plot fragment based TDM map. In addition, this function now can automatically generate TDM between ground state and selected excited state and thus becomes much easier to use. See Section 3.21.2 for introduction and Section 4.18.2 for example.
    • The function of generating transition density matrix (TDM) has been moved to subfunction 9 of main function 18. At the meantime, this function now supports generating TDM between two selected excited states.
    • Definition of some quantites outputted by subfunction 3 of main function 18 (Analyze charge-transfer based on density difference grid data) has been modified to make the result more meaningful, see Section 3.21.3 for detail.
    • Delta_r index now can be calculated for a batch of excited states at one time (subfunction 4 of main function 18).
    • Speed of calculating transition electric dipole moment between excited states (subfunction 5 of main function 18) has been remarkably improved.
    • In the function "Calculate interfragment charge transfer in electron excitation via IFCT method" (subfunction 8 of main function 18), a batch of fragments now can be simultaneously defined and the result between all fragments are outputted together. Notice that the equation used in this function in older version is incorrect, this problem has been fixed. See Section 3.21.8 for introduction of this method and Section 4.18.8 for example.
    • The function "Generate transition density matrix" has been moved to subfunction 9 of main function 18 from hole-electron analysis module. At the meantime, speed of this function was significantly improved.
    • The function "Decompose transition electric dipole moment as molecular orbital pairs contribution" has been moved to subfunction 10 of main function 18 from hole-electron analysis module. At the meantime, speed of this function was significantly improved, and the terms can be sorted and outputted according to contribution to transition dipole moment.
    • The function "Decompose transition dipole moment as basis function and atom contributions" has been moved to subfunction 11 of main function 18 from hole-electron analysis module.
    • The function "Check, modify and export configuration coefficients of an excitation" has been moved to subfunction -1 of main function 18 from hole-electron analysis module. In addition, this function now can export user-modified configuration coefficients to an external file, which can then be directly used as input file for all subfunctions in main function 18.
    • Output files of TDDFT task of Firefly and GAMESS-US programs are fully supported as input file for all kinds of electron excitation analyses, see beginning of Section 3.21.
    • Option 4 is added to subfunction 5 of main function 18. This option is able to calculate dipole moment for all excited state at once.
    • Generating transition density and transition dipole moment density between two excited states is available now, see Section 4.18.2.3 for example.

    IMPROVEMENTS AND CHANGES

    • Calculation speed of charge decomposition analysis for large systems has been significantly improved.
    • Section 4.A.13 has been added to manual, it describes how to very easily plot pretty ESP colored molecular vdW surface map as well as penetration map of monomer vdW surface in VMD program based on output file of Multiwfn.
    • Section 4.2.5 has been added to the manual, it describes how to very easily plot pretty AIM critical points and topology paths in VMD program based on output file of Multiwfn.
    • In the MK and CHELPG module, if option 6 as been chosen once, then after calculation, fitting points with exact ESP value or absolute difference between the exact ESP and the ESP evaluated by atomic charges can be exported to .pqr file, which can be directly render in VMD. The example in Section 4.7.8 utilized this feature.
    • Algorithm detail of ADCH atomic charge has been changed, see Section 3.9.9 of the manual for detail. If the system has local planar (or almost planar) regions, the ADCH charges in these regions obtained via the new version may be different to those obtained via older versions. The result produced by the new version should be more reasonable. Similarly, the result of atomic dipole moment corrected Becke charges is also different to the older versions.
    • .pqr file is supported as input file. For Multiwfn, the information provided by .pqr and .chg is the same, namely atom information as well as atomic charges, see Section 2.5 of the manual.
    • Output file of Firefly has been experimentally supported. After changing the suffix of output file of Firefly to .gms, the file can be directly loaded into Multiwfn to provide wavefunction information.
    • Molden input file produced by NWChem has been formally supported. See beginning of Chapter 4 of the manual on how to properly generated it.
    • Option 8 is added to post-process menu of main function 4 for most kinds of plane maps. Using this option, chemical bonds can be drawn on the graph as straight lines.
    • When using Independent Gradient Model (IGM) anaylsis, if your input file contains wavefunction information, the program will let you choose the kind of the sign(lambda2)rho to be used, the first one is that based on actual electron density, the second one is that based on promolecular density.
    • Section 4.7.6 is added to the manual, in which I discussed how to easily determine correspondence between basis functions and atomic orbitals via Mulliken population analysis.
    • Section 4.4.9 is added to the manual to illustrate how to plot LOL-pi map for porphyrin to reveal favorable electron delocalization path.
    • Section 4.2.4 is added to the manual to illustrate how to decompose properties at a critical point or given point as orbital contributions.
    • Interface of Mulliken population analysis (MPA) is improved, meantime Section 4.7.0 is added to the manual to illustrate the use of MPA.
    • When outputting vtx.pdb in post-process menu of quantitative molecular surface analysis, for electrostatic potential analysis, if value at any surface vertex exceeded recording limit of B-factor field of .pdb file, eV will be used instead of kcal/mol.
    • Content of Section 4.12.7 of the manual has been replaced, now it corresponds to a newly added example, namely illustrating how to predict density of molecular crystal based on result of quantitative molecular surface analysis
    • Section 4.17.1 of the manual is extended to illustrate how to carry out AIM basin analysis for the systems containing pseudoatoms (non-nuclear attractors of electron density)
    • After integrating specific domain in domain analysis module (subfunction 14 of main function 200), minimum and maximum X/Y/Z of points belonging to the domain, as well as span distance in X/Y/Z will be outputted. In addition, option 11 is added to post-process menu, which is used to export boundary grids of specific domain to a .pdb file, so that you can easily use such as VMD program to measure size of the domain. These updates are quite useful for characterizing molecular cavity (see Section 4.200.14.2 of the manual)
    • In the interface of defining fragments for plotting PDOS and OPDOS, the fragments now can be directly defined according to angular moment of atomic orbital. Meantime, the DOS plotting example in Section 4.10 has been extended to reflect this improvement
    • Subfunction 28 is added to wavefunction modification module (main function 6), it is used to modify orbital energies. This function is useful when you want to rectify the orbital energies using a given relationship (e.g. J. Am. Chem. Soc., 121, 3414 (1999)) before plotting density-of-states (DOS) map.
    • Section 4.A.7 has been added to the manual to show how to study polarizability and hyperpolarizability densities by Multiwfn. This method is important for studying local contribution to (hyper)polarizability.
    • Section 4.9.5 has been added to the manual to illustrate the usefulness of decomposition analysis of Mulliken bond order.
    • The atomic radii used in MK and CHELPG charge fitting now can be set via option 10 in corresponding interface. The default radii of Na, Mg, Al, Si used in MK fitting have been modified (the older ones are not quite reasonable).
    • Options 7 and 8 are added to post-process menu of IGM module. They are used to set delta_g and delta_g_inter where sign(lambda2)rho is out of specific range. Obviously, by these options you can screen unwanted regions from isosurface map of delta_g and delta_g_inter map.
    • "imodlayout" in settings.ini now can be set to 2, the layout of all GUI will be very suitable for 1024*768 resolution.
    • The option "2 Delete some CPs" in subfunction -4 of topology analysis module has been significantly extended, now it can also delete CPs according to type and distance to a given molecular fragment.
    • Using the newly added option "10 Set the atoms to be considered in searching modes 2, 3, 4, 5" in subfunction -1 of topology analysis module, one can only search CPs in a given molecular region.
    • Subfunction 9 of main function 100 now can evaluate and print index for measuring interatomic connectivity.
    • When calculating AdNDP and LMO orbital energies, Fock matrix now can be directly loaded from $FOCK field of NBO .47 file.
    • Generation of path in topology analysis module has been parallelized, the speed is improved significantly!
    • New parameter "plotwinsize3D" has been added to settings.ini, it controls the size of the plotting region for 3D objects in GUI
    • The .fchk files generated by PSI4 since 1.2 have been formally supported, and the way of analyzing CCSD(T) wavefunction generated by PSI4 has been changed, see Section 4.A.8 for detail.
    • When showing orbital list in console window via "Orbital info." option of main function 0, for beta orbitals, now the index counted from the first beta orbital is also shown.
    • Main function 11 now is able to plot spin-orbit coupling corrected (SOC) UV-Vis and ECD spectra based on SOC-TDDFT calculation of ORCA 4.1. See Section 3.13.2 of detail and Section 4.11.6 for example.
    • In main function 1, when you request Multiwfn to print properties at nuclear position of an atom, the electrostatic potential without contribution of nuclear charge of this atom now is simultaneously printed (this quantity at hydrogen site is useful in pKa studies, because it measures binding strength between this proton and rest of the system). Due to this update, the procedure of the example in Section 4.1.2, which introduces how to predict intermolecular interaction energy based on ESP at nuclear position, has been significantly simplified.
    • Thickness of lines/curves/axes/texts in spectrum plotting module (main function 11) now can be set by the newly added option 22.
    • The molden input file generated by Grimme's xtb code has been supported.
    • In the GUI windows showing 3D objects, now one can zoom in and zoom out the perspective by rotating mouse wheel on the drawing region.
    • In the GUI of showing structure and orbitals (main function 0), the "Other settings" in the menu bar has been extended significantly. Its options now is able to choose atomic label type, atomic label color, set lighting and select predefined drawing style (CPK, vdW, line)
    • In the GUI of topology analysis, label color of critical points and atoms now can be set via "Set label color" in the menu bar.
    • Section 4.A.11 is added to the manual, this section presents an overview of all methods supported by Multiwfn that can be used to discuss chemical bonds.
    • .gjf is now supported as input file, it can provide atomic coordinate information to Multiwfn.
    • Magnitude of electric field is added as the 103th user-defined function.
    • .mol2 is supported as input file.
    • .chk file can be directly loaded as long as you have set "formchkpath" in settings.ini to actual path of formchk executable file in Gaussian package.
    • Section 4.11.8 is added to the manual, it describes how to extremely easily plot spectrum for a batch of files via shell script
    • For unrestricted wavefunction, now one can plot various kinds of DOS maps for alpha and beta spin simultaneously. The spin can be chosen via option 6 in DOS plotting interface.
    • cube file with non-rectangle grid now can be loaded, however, in this case only the grid data calculation function in main function 13 could be normally used.
    • In the AdNDP module, the option used to export cube files has been improved.
    • The rarely used subfunction 7 of main function 100 is removed. Instead, when user export Gaussian .gjf using the subfunction 2 of main function 100 and meantime wavefunction is presented, the wavefunction can be written into the .gjf as initial guess.
    • The interface of outputting ORCA input file (option 12 of subfunction 2 of main function 100) now is able to specify commonly used level and type of task.
    • The function for calculating intermolecular orbital overlap integral is no longer limited for Gaussian users, see updated Section 3.100.15 of manual for detail.
    • The default integration grid for computing orbital composition via Hirshfeld/Hirshfeld-I/Becke has been slightly changed to make result evidently more accurate for orbitals showing Rydberg character
    • In the orbital localization module (main function 19), now Hirshfeld is employed as the default method to automatically compute composition of the resulting LMOs, it is more robust than the Mulliken+SCPA method used in earlier verison and compatible with diffuse functions.
    • The method of calculating orbital composition for LOBA analysis has been changed to Hirshfeld, which is more robust than the SCPA method used in earlier version.
    • In the DOS plotting module (main function 10), Hirshfeld and Becke methods have been supported for calculating orbital compositions, which are more robust than the Mulliken/SCPA method used in earlier version and compatible with diffuse functions. See Part 6 of Section 4.10.1 for example.
    • More options have been added to the post-process menu of DOS plotting module to make it more flexible, and many improvements have been made to make graphical effect better.
    • A section 4.A.14 has been added to manual, it introduces a way of very easily rendering cube files produced by Multiwfn as state-of-the-art isosurface map via VMD script.
    • Option 13 has been added to post-process menu of quantitative molecular surface analysis module. Via this new option one can easily plot pretty color-mapped Hirshfeld/Becke surface isosurface via VMD program to illustrate intermolecular interactions, see updated Section 4.12.6 for example.
    • Overband and combination band of IR, VCD and Raman spectra now can be plotted by main function 11 based on output file of corresponding Gaussian anharmonic tasks.
    • Option -1 has been added to the plotting plane definition interface of main function 4. By this option you can set translation and rotation of the plotting plane. This point has been mentioned in Section 3.5.2 of the manual, a practical instance of using this option was posted on http://bbs.keinsci.com/thread-11037-1-1.html.
    • Subfunction 8 is added to option -5 of topology analysis module, it is used to only retain bond paths (and corresponding BCPs) connecting two fragments but remove all other bond paths, so that one can more easily study interfragment interactions via AIM method. See Section 4.2.6 for illustration this option.

    BUG FIXED

    • Fixed a fatal bug in the calculation of beta, gamma and delta via sum-over-states (SOS) method. This bug was introduced since version 3.5.
    • Due to some bugs in EDFlib library, (3,+3) rather than (3,-3) type of AIM critical points are located at nuclear position for some elements when pseudopotential is employed. This problem has been fixed via updating EDFlib.
    • When drawing spectra for multiple systems based on .dat file outputted by Grimme's sTDA program, Multiwfn crashes. This problem has been fixed.
    • When custom operation involves "+" operator, the program doesn't work. This problem has been fixed, thanks jimkress for reporting.
    • GAMESS-US output file cannot be loaded properly when pseudopotential is used, this problem has been solved, thanks PedroS for reporting.
    • The sign of Coulomb attractive energy (exciton binding energy) outputted by hole-electron analysis module has been inverted, now this quantity is always positive to in line with literature convention.
    • Local DOS map for beta part of unrestricted wavefunction is incorrect, this problem has been fixed.
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