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    Pages: 1 2

    #1 Re: Multiwfn and wavefunction analysis ? multiplicity ? 2022-12-17 10:31:26

    Louischarlc0

    Dear Prof Lu

    This is the sintex that I used to optimized them. They optimized successfully on Gaussian.
    #p opt freq m062x/genecp geom=connectivity int=(grid=ultrafine,acc2e=12) scf=(xqc,tight,maxcycles=1000) scrf=(solvent=methanol)

    Thanks in advance

    Regards
    Louis-Charl

    #2 Multiwfn and wavefunction analysis ? multiplicity ? 2022-12-16 16:55:46

    Louischarlc0
    Replies: 3

    Dear Prof Lu

    I want to create N.wfn; N-1.wfn and N+1.wfn input files for CDFT analysis but it looks like copper and iodine containing compounds are problematic. How can I fix this?

    Thanks in advance

    Regards
    Louis-Charl

    #3 Re: Multiwfn and wavefunction analysis ? molden ? 2022-03-02 15:54:11

    Louischarlc0

    I want to study the intermolecular interactions between neighboring molecules within a cluster.

    #4 Re: Multiwfn and wavefunction analysis ? molden ? 2022-03-02 09:59:06

    Louischarlc0

    The link below is what I got from VMD when I select an atom within the supercell cluster by following the steps in section 4.2 of the tutorial.
    central-molecule.png

    #5 Re: Multiwfn and wavefunction analysis ? molden ? 2022-03-01 16:05:41

    Louischarlc0

    I'm struggling to upload the file. Maybe because its a notepad file.

    Regards
    Louis-Charl

    #6 Multiwfn and wavefunction analysis ? molden ? 2022-03-01 12:03:49

    Louischarlc0
    Replies: 7

    Dear Prof Lu

    I followed the steps in section 4.1 of the tutorial and was able to generate a .molden file. As I was unable to open this molden file directly with multiwfn, I decided to edited it via notepad and enter the [cell] information that are supplied in this tutorial. However, I was still unable to open this file via multiwfn and found out that previous molden files e.g. A.molden, AT.molden etc. that I was able to open via multiwfn were also affected. Is this code only applicable for the H2O molecule that is described in the tutorial or can it be expanded to larger organic systems?

    Thanks in advance

    Regards
    Louis-Charl

    #7 Re: Multiwfn and wavefunction analysis ? IGM ? 2022-02-26 15:34:11

    Louischarlc0

    I think I've managed to sort it out now thanks.

    Regards
    Louis-Charl

    #8 Re: Multiwfn and wavefunction analysis ? IGM ? 2022-02-26 15:22:01

    Louischarlc0

    cp2k. One of the steps in the tutorial says toggle exporting . molden file but it does not produce anything.

    Regards
    Louis-Charl

    #9 Re: Multiwfn and wavefunction analysis ? IGM ? 2022-02-26 09:15:42

    Louischarlc0

    Dear Prof Lu

    I'm struggling to produce the .molden file in section 4.1 of the tutorial. I've also read through section 2.9 of the manual. Is there any alternative on how you can produce the .molden file?

    Thanks in advance

    Regards
    Louis-Charl

    #10 Re: Multiwfn and wavefunction analysis ? IGM ? 2022-02-24 15:05:58

    Louischarlc0

    Thank you for your response. Are the steps on for sections 4.-4.3 in the IGMH tutorial applicable to large organic molecules also?

    Thanks in advance

    Regards
    Louis-Charl

    #11 Re: Multiwfn and wavefunction analysis ? IGM ? 2022-02-23 16:47:37

    Louischarlc0

    This is the image that I obtained after I uploaded the pdb file of a porphyrin structure
    Screenshot-2022-02-23-184517.png

    #12 Multiwfn and wavefunction analysis ? IGM ? 2022-02-23 11:00:29

    Louischarlc0
    Replies: 9

    Dear Prof Lu

    I'm struggling to obtain a well defined image as on page 768 for my compounds, although I've used different colour scales. What should I do to get a well-defined image?

    Thanks in advance

    Regards
    Louis-Charl

    #13 Re: Multiwfn and wavefunction analysis ? CIF files ? 2022-02-22 12:38:59

    Louischarlc0

    When I enter option 25 then it gives me the same options. Why is this the case?

    Thanks in advance

    Regards
    Louis-Charl

    #14 Re: Multiwfn and wavefunction analysis ? CIF files ? 2022-02-22 09:14:21

    Louischarlc0

    I followed the steps in section 4.12.6 yesterday, but after I input option 19 to construct the supercell, then it request me for replicas in direction. How many replicas do I need to input?

    Thanks in advance

    Regards
    Louis-Charl

    #15 Multiwfn and wavefunction analysis ? CIF files ? 2022-02-21 14:10:02

    Louischarlc0
    Replies: 5

    Dear Prof Lu

    If I use a CIF file as an input file will it be possible to obtain info about intermolecular strengths between monomers using multiwfn analysis?

    Thanks in advance

    Regards
    Louis-Charl

    #16 Multiwfn and wavefunction analysis ? coordinating atoms ? 2022-02-21 11:59:11

    Louischarlc0
    Replies: 1

    Dear Prof Lu

    When I perform the NOCV analysis then I receive this message
    Error: Atom    1 of this fragment has evidently different coordinate to the corresponding atom (    1 ) of the whole system!
    X,Y,Z of atom    1 in this fragment:   0.07219  -2.10597   0.08904 Angstrom
    X,Y,Z of atom    1 in whole system:   15.38680   7.32820   7.74390 Angstrom

    How can I circumvent it?

    Thanks in advance

    Regards
    Louis-Charl

    #17 Multiwfn and wavefunction analysis ? Orca ? 2022-02-19 19:13:00

    Louischarlc0
    Replies: 1

    Dear Prof Lu

    To perform the ETS-NOCV I see you need Orca so that you can convert the gbw files to Molden files as input.  I also notice in the multiwfn application software there is no option 23 to perform the ETS-NOCV. I tried to re-install the multiwfn package but unfortunately it wasn't formatted. As there are several versions of Orca software, which version can I install and how can I re-install a formatted multiwfn software with the updated multiwfn application software?

    Thanks in advance

    Regards
    Louis-Charl

    #18 Re: Multiwfn and wavefunction analysis ? intermolecular orbital overlap ? 2022-02-19 11:31:20

    Louischarlc0

    My apologies. I see you've updated the manual and found it page 816

    Thank you

    Regards
    Louis-Charl

    #19 Re: Multiwfn and wavefunction analysis ? intermolecular orbital overlap ? 2022-02-19 11:09:50

    Louischarlc0

    Thank you for your response. However, I do not see section 4.23.4 in the latest version of the multiwfn manual. Are you sure it is not section 4.20.4 as it contains the info that you are describing.

    Regards
    Louis-Charl

    #20 Multiwfn and wavefunction analysis ? intermolecular orbital overlap ? 2022-02-18 11:30:14

    Louischarlc0
    Replies: 3

    Dear Prof Lu

    I've calculated the intermolecular orbital overlap for my dimer compound. However, I'm not sure how to interpret the result as the manual does not explain it on page 774. For both HOMO-HOMO and LUMO-LUMO overlaps I got negative results. As I'm under the impression that orbital overlap is related to the strength of interaction between monomers, what does it mean to get negative or positive result and what does the value of the result say about the magnitude of the interaction?

    Thanks in advance

    Regards
    Louis-Charl

    #21 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2022-02-11 19:10:16

    Louischarlc0

    Hi there

    What command prompt can I use to generate a high quality image for fukui function or dual descriptor when using VMD?

    Thanks in advance

    Regards
    Louis-Charl

    #22 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-06 10:44:21

    Louischarlc0

    set terminal postscript landscape enhanced color 'Helvetica' 20
    set encoding iso_8859_1
    set output 'RDGscatter.ps'
    set key
    set ylabel 'RDG (a.u)' font "Helvetica, 20"
    set xlabel 'sign({/Symbol l}_2){/Symbol r} (a.u.)' font "Helvetica, 20"
    set pm3d map
    set palette defined (-0.035 "blue",-0.0075 "green", 0.02 "red")
    set format y "%.2f"
    set format x "%.2f"
    set format cb "%.3f"
    set border lw 2
    set xtic  -0.05,0.01,0.05 nomirror rotate font "Helvetica"
    set ytic   0.0,0.2,2.0 nomirror font "Helvetica"
    set cbtic  -0.035,0.005,0.02 nomirror font "Helvetica"
    set xrange [-0.05:0.05] 
    set yrange [0.0:2.0]
    set cbrange [-0.035:0.02]
    plot 'output.txt' u 4:5:4 with points pointtype 31 pointsize 0.3 palette t '' 

    Above is the information from the notepad file

    Regards
    Louis-Charl

    #23 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-06 08:21:20

    Louischarlc0

    I managed to enter the cmd environment now and the command prompt seemed to work but it gives me a notepad file. Should I edit it to get the PS format of the 2D RDGscatter?

    Thanks in advance

    Regards
    Louis-Charl

    #24 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-05 08:16:47

    Louischarlc0

    I managed to save it as a .reg file now but is unable to find an entry into the cmd environment

    #25 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-05 07:33:42

    Louischarlc0

    I think the problem I'm encountering is to get it into a .reg file

    #26 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-04 18:29:45

    Louischarlc0

    I also found several applications in the cmd environment. Which one should I select?

    Thanks in advance

    Regards
    Louis-Charl

    #27 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-04 17:59:53

    Louischarlc0

    Should the file be save as a txt file?

    Regards
    Louis-Charl

    #28 Re: Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-04 16:48:29

    Louischarlc0

    Dear Prof Lu

    If I click on the link that you me then it does not open in an executable program and I'm unable to download it even though I'm using windows 10. If I right click on the mouse the I'm able to download a QR code but it download as a png file. How will I be able to use this in the cmd environment?

    Thanks in advance

    Regards
    Louis-Charl

    #29 Multiwfn and wavefunction analysis ? GNUplot command prompt ? 2021-11-04 14:10:13

    Louischarlc0
    Replies: 20

    Dear Prof Lu

    The command prompt on page 258 of the latest multiwfn manual does not work properly. What is the actual command prompt that I should enter into Windows PowerShell?

    Thanks in advance

    Regards
    Louis-Charl

    #30 Re: Multiwfn and wavefunction analysis ? Local excitation and charge transfer ? 2021-10-22 09:15:01

    Louischarlc0

    Yes I saw the corresponding paper in that section after I browse through the manual again thanks.

    Regards
    Louis-Charl

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