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#1 Re: Quantum Chemistry » Problem when using IRCsplit_1.0.3 » 2021-12-27 19:57:48
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
problem not solvet !!
my programming skills are too weak
#4 Re: Quantum Chemistry » Problem when using IRCsplit_1.0.3 » 2021-12-24 13:58:00
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
#5 Re: Quantum Chemistry » Problem when using IRCsplit_1.0.3 » 2021-12-23 21:07:44
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
worked
Many thanks Tian
#8 Re: Multiwfn and wavefunction analysis » IBSI & IBSIW » 2021-09-02 09:42:33
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
Thanks a lot Tian
#12 Re: Multiwfn and wavefunction analysis » GEDT (global electron density transfer ) at the TS » 2020-09-02 12:33:14
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
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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