Multiwfn forum / Problem when using IRCsplit_1.0.3

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (saber) — Mon, 27 Dec 2021 19:57:48 +0000

Thanks for your assistance

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (sobereva) — Mon, 27 Dec 2021 19:10:20 +0000

Please not only open cmd, but also run the runall.bat script.
I strongly suggest you read some basic materals about batch script (find them by Google), so that you can easily solve present problem yourself.

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (saber) — Mon, 27 Dec 2021 17:16:14 +0000

problem not solvet !!
my programming skills are too weak

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (sobereva) — Sat, 25 Dec 2021 18:28:52 +0000

Please enter cmd environment first and then run the runall.bat script, provide me a screenshot, I will check the reason.

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (saber) — Fri, 24 Dec 2021 13:58:00 +0000

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

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (sobereva) — Fri, 24 Dec 2021 04:47:08 +0000

All "C\G09W" should be "C:\G09W"

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (saber) — Thu, 23 Dec 2021 21:07:44 +0000

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!!

Re: Problem when using IRCsplit_1.0.3

dummy@example.com (sobereva) — Thu, 23 Dec 2021 15:59:10 +0000

Perhaps Gaussian was not successfully invoked by the .bat script.
Before using it, you must add Gaussian folder to "Path" environment variable to your system (please Google if you don't know how to set environment variable in Windows), and create a new environment variable "GAUSS_EXEDIR", which corresponds to Gaussian folder on your computer.

Problem when using IRCsplit_1.0.3

dummy@example.com (saber) — Thu, 23 Dec 2021 15:16:30 +0000

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.