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    Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

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    #1 Re: Quantum Chemistry ? Problem when using IRCsplit_1.0.3 ? 2021-12-27 19:57:48

    saber

    Thanks for your assistance

    #2 Multiwfn and wavefunction analysis ? Natural population analysis and NBO by Multiwfn ? 2021-12-27 17:29:39

    saber
    Replies: 1

    Hello Professor Tian
    is Multiwfn able to calculate or extract "natural population analysis" from the .chk or fchk file?
    i restarted an opt +Freq job with the keywords opt=restart, pop=nboread... but the output file do not contain any NBO section as it should ( i need the natural population analysis) ! i want to avoid re run the optimization process for time saving purposes

    #3 Re: Quantum Chemistry ? Problem when using IRCsplit_1.0.3 ? 2021-12-27 17:16:14

    saber

    problem not solvet !!
    my programming skills are too weak

    Capture3.PNG

    Capture4.PNG

    #4 Re: Quantum Chemistry ? Problem when using IRCsplit_1.0.3 ? 2021-12-24 13:58:00

    saber

    Thanks for your time

    i changed it, restarted my unit, re run runall.bat but still no .wfn no. chk files produced!. Here is my environment screenshot

    Capture^1.PNG

    #5 Re: Quantum Chemistry ? Problem when using IRCsplit_1.0.3 ? 2021-12-23 21:07:44

    saber

    Dear Tian
    i restored my system and
    1/added Gaussian folder in the end of path
    PATH:     C:\Program Files\OpenBabel 3.1.1;C:\Users\2020\AppData\Local\Programs\Python\Python37\Scripts\;C:\Users\2020\AppData\Local\Programs\Python\Python37\;C\G09W
    2/added Gaussian folder in the beginning of path
    PATH    C\G09W;C:\Program Files\OpenBabel 3.1.1;C:\Users\2020\AppData\Local\Programs\Python\Python37\Scripts\;C:\Users\2020\AppData\Local\Programs\Python\Python37\
    3/modified the path to:
    PATH C\G09W

    variable system: i added
    GAUSS_EXEDIR         C\G09W
    but without success!!! would you please guide me!!

    #6 Quantum Chemistry ? Problem when using IRCsplit_1.0.3 ? 2021-12-23 15:16:30

    saber
    Replies: 8

    Hello
    Dear professor Tian

    First; Thank you for the wonderful tools you put on hands on computational chemistry community  (Multiwfn, IRCsplit...) and the time you spend on assisting beginners on this field.

    Question: The program gives the input files .gjf normaly but when i use ruall.bat script it do not produce any .out file or .wfn or .chk file? i am using Windows 7 OS.

    Thanks in advance.

    #7 Re: Multiwfn and wavefunction analysis ? Multiwfn input file ? 2021-09-02 12:21:49

    saber

    worked
    Many thanks Tian

    #8 Re: Multiwfn and wavefunction analysis ? IBSI & IBSIW ? 2021-09-02 09:42:33

    saber

    thanks Tian

    #9 Multiwfn and wavefunction analysis ? IBSI & IBSIW ? 2021-08-31 15:52:23

    saber
    Replies: 2

    Hello Multiwfn users

    How to print the results of IBSI calculation in a text file ? 
    who is better for studying weak interactions between tow fragments: IBSIW (IGMH high grid quality) or IBSI (IGM prom; medium grid quality)

    Thanks in advance.

    #10 Multiwfn and wavefunction analysis ? Multiwfn input file ? 2021-08-31 14:38:25

    saber
    Replies: 2

    Hello
    Is there any way or tool to convert a Gaussian output file (the log file) to a multiwfn input file format such as wfn, wfx...etc?
    i lost may Gaussian chk file and can not find any file in scratch folder!!

    #11 Re: Multiwfn and wavefunction analysis ? GEDT (global electron density transfer ) at the TS ? 2020-09-02 19:59:49

    saber

    Thanks a lot Tian

    #12 Re: Multiwfn and wavefunction analysis ? GEDT (global electron density transfer ) at the TS ? 2020-09-02 12:33:14

    saber

    thanks Tian

    what does the sign (+ or -) of the charge means ?

    #13 Multiwfn and wavefunction analysis ? GEDT (global electron density transfer ) at the TS ? 2020-08-29 12:58:25

    saber
    Replies: 4

    How to calculate GEDT (global electron density transfer ) at the TS using Multiwfn ?
    what is the difference between result of gaussian and Multiwfn ?

    #14 Re: Multiwfn and wavefunction analysis ? FMO ? 2020-06-06 12:47:44

    saber

    Many thanks

    #15 Multiwfn and wavefunction analysis ? FMO ? 2020-06-05 20:14:26

    saber
    Replies: 2

    Dear forum,
    How to calculate coefficients of the FMO (HOMO and LUMO) of an atome by Multiwfn
    can someone show me step by step procédure !

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