<![CDATA[Multiwfn forum]]> - //www.umsyar.com/wfnbbs/index.php Wed, 30 Apr 2025 03:06:14 +0000 FluxBB <![CDATA[Error for .fchk files obtained from server]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1656&action=new There is no internal limitation in Multiwfn. But if the file is large, while your physical memory is limited, or you are using Linux but you didn't properly configuration your system according to Section 2.1.2 of Multiwfn manual, loading the file may be crash. Please take care of the information shown on screen when Multiwfn crashes. In addition, if the file is corrupted, loading will also be failed.

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Wed, 30 Apr 2025 03:06:14 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1656&action=new
<![CDATA[Multiwfn and VMD]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1655&action=new First, you should change drawing method to "Points", rather than using the default "Line" style. Then you need to fine-tune coloring method, material, visible status and so on.

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Tue, 29 Apr 2025 02:22:30 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1655&action=new
<![CDATA[EDA analysis for host:guest system]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1654&action=new If you refer to sobEDA, there is no special point for host:guest system, just treat it as a molecular dimer.

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Mon, 28 Apr 2025 18:01:26 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1654&action=new
<![CDATA[Using CDA to compute fragment orbitals responsible for Pauli]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1653&action=new Dear Tian,
Many thanks for your nice and professional comments.

Best regards,
Saeed

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Mon, 28 Apr 2025 09:11:07 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1653&action=new
<![CDATA[System now can be freely rotated via dragging it by mouse in GUI!]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1652&action=new There is an important update of Multiwfn (Windows version only) on 2025-Apr-28, which makes changing viewpoint significantly easier!

Now in the GUI window of Windows version of Multiwfn, one can use the left mouse button to drag the system to freely rotate it. In addition, with holding the Ctrl key and dragging the system horizontally and vertically using left mouse button, one can rotate the system along the screen and zoom in/out the system, respectively. With holding the Shift key and dragging the system using left mouse button, the system can be translated in the drawing region. These improvements make changing viewpoint significantly easier!

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Sun, 27 Apr 2025 09:47:33 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1652&action=new
<![CDATA[How to analyze Pauli repulsion with Multiwfn?]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1651&action=new Dear Tian,
Many many thanks for your highly valuable guidance.

Best regards,
Saeed

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Sun, 27 Apr 2025 04:14:26 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1651&action=new
<![CDATA[sobEDA]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1650&action=new Hello,

Please take care of the following points:
(1) As you can see from prompt, Multiwfn command was not found, that means Multiwfn has not been properly installed. Please check Section 2.1.2 on how to install Multiwfn under Linux. You need to guarantee that Multiwfn can be normally invoked using "Multiwfn" command (or "Multiwfn_noGUI" command if you use noGUI version of Multiwfn).
(2) G09 is not formally supported by sobEDA.sh, using G16 is strongly recommended.
(3) I didn't test sobEDA.sh in WSL, if it doesn't work finally, please use Linux machine, or install a Linux guest system using VMware virtual machine in Windows.

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Sat, 26 Apr 2025 00:26:26 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1650&action=new
<![CDATA[from fchk produce wfx with virtual orbitals]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1648&action=new You need to modify "subroutine outwfx" in source code file fileIO.f90 of Multiwfn and recompile.
In this subroutine, please note lines including "if (MOocc(imo)/=0D0) " and "if (MOocc(imo)==0D0)", you can easily realize your aim by properly modifying corresponding parts.

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Fri, 18 Apr 2025 00:16:52 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1648&action=new
<![CDATA[Getting Duschinsky matrix from GAUSSIAN calculations]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1647&action=new
%Chk=DPB_gr.chk
# B3LYP/cc-pvtz Freq(ReadFC,FC,ReadFCHT) NoSymm SCRF(Solvent=Cyclohexane) Geom=Checkpoint Guess=Read

FC simulation of UV absorption spectrum for trans,trans-1,4-diphenyl-l,3-butadiene

0 1

SpecHwHm=400 SpecRes=20 InpDEner=0.133 Print=Matrix=JK

DPB_ex.chk
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Wed, 16 Apr 2025 19:01:19 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1647&action=new
<![CDATA[Trouble Following MEP+VDW Surface Visualization in VMD]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1646&action=new Don't worry, you can input e.g. 0.002 in the text box of color scale of VMD and press ENTER button, it will take effect. Although then you will see 0.00, it doesn't matter, because the text box only show two decimal places.

Alternatively, you can use ESPiso_eV.bat along with ESPiso_eV.txt in "examples\drawESP\" instead of ESPiso.bat along with ESPiso.txt. In this case, the grid data of ESP exported by Multiwfn will be in eV, so you can input the color scale in VMD in a much larger magnitude.

Alternatively, you can use VMD command to directly set the color scale. In ESPiso.vmd you can find the following two lines, you can change the values and run them in VMD console window manually.

set colorlow -0.03
set colorhigh 0.03
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Tue, 15 Apr 2025 23:00:31 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1646&action=new
<![CDATA[TDDFT_T1_excited state optimization]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1644&action=new Thank you professor.

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Sun, 13 Apr 2025 04:55:30 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1644&action=new
<![CDATA[Electron density polarization analysis based on electron excitations]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1645&action=new The new update of Multiwfn today brings an important new feature:

The electron density polarization analysis based on electron excitations proposed in J. Phys. Chem. A, 124, 633 (2020) has been implemented as subfunction 17 of main function 18. This method is able to provide very valuable insight into the nature of electron density polarization under an external perturbation (e.g. point charge), and can be used to study substitution effect, mechanism of electrophilic/nucleophilic reactions, atomic polarizability, and so on. See Section 3.21.17 of Multiwfn manual for introduction and Section 4.18.17 for example.

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Sun, 13 Apr 2025 01:54:53 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1645&action=new
<![CDATA[Different results obtained with Multiwfn and NCIPLOT]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1643&action=new I am not a NCIplot user. The NCI data exported by Multiwfn are exactly in line with the standard definition, see equations in Multiwfn manual (Section 3.23.1 of Multiwfn manual) and my reviews:
Tian Lu, Qinxue Chen, Visualization Analysis of Weak Interactions in Chemical Systems (2023), Comprehensive Computational Chemistry, Vol. 2 pp. 240-264. Oxford: Elsevier. DOI: 10.1016/B978-0-12-821978-2.00076-3  (preprint: //www.umsyar.com/attach/Visualizatio … ystems.pdf)
Tian Lu, Visualization Analysis of Covalent and Noncovalent Interactions in Real Space, ChemRxiv (2025) DOI: 10.26434/chemrxiv-2025-9t442

I also strongly suggest you reproducing the NCI examples given in Multiwfn manual, and then apply the analysis to your own system.

There is no any special prefactor like "100" in the outputted data of Multiwfn.

When you ask Multiwfn to export a text file, including the file exported by option "2 Output scatter points to output.txt in current folder", meaning of each column in the exported file is always very clearly shown on screen. Please carefully check these information on screen.

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Thu, 10 Apr 2025 00:51:17 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1643&action=new
<![CDATA[Charge Transfer for S1->T1 conversion]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1642&action=new Transition density is very different to charge density difference, there is no direct relationship among them. Please check Section 3.21.1 of Multiwfn manual to understand definition of transition density.

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Wed, 09 Apr 2025 13:00:38 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1642&action=new
<![CDATA[VASP Multiwfn support]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1641&action=new Thanks a lot!

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Wed, 02 Apr 2025 19:12:29 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?id=1641&action=new