Problem when using IRCsplit_1.0.3

saber · 2021-12-23 15:16:30

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.

sobereva · 2021-12-23 15:59:10

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.

saber · 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!!

Last edited by saber (2021-12-23 21:13:12)

sobereva · 2021-12-24 04:47:08

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

saber · 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

Capture^1.PNG

sobereva · 2021-12-25 18:28:52

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

saber · 2021-12-27 17:16:14

problem not solvet !!
my programming skills are too weak

sobereva · 2021-12-27 19:10:20

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.

saber · 2021-12-27 19:57:48

Thanks for your assistance

Multiwfn forum

#12021-12-23 15:16:30

Problem when using IRCsplit_1.0.3

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Re: Problem when using IRCsplit_1.0.3

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Re: Problem when using IRCsplit_1.0.3

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Re: Problem when using IRCsplit_1.0.3

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Re: Problem when using IRCsplit_1.0.3

#92021-12-27 19:57:48

Re: Problem when using IRCsplit_1.0.3

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