Multiwfn forum

aitouna

Member

Registered: 2019-10-27

Posts: 20

executing multiple wfn files for ELF analysis automatically

Hello Everybody, that's my first topic in the forum.

I'm working on a reaction theoretically using Gaussian 09 software, and i need to do the ELF analysis for each point of the IRC path, i used the IRCsplit program to generate all the necessary WFN files (Thank you very much Pr. Tian Lu for the wonderful tools).

Is there a script to execute the ELF analysis for all the WFN files automatically ?

Sincerely,
Anas Ouled aitouna

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: executing multiple wfn files for ELF analysis automatically

Dear Anas Ouled aitouna,

It is quite easy, please check Section 5.2 and 5.3 of Multiwfn manual. You need to write a shell script to loop all .wfn files; for each file, run Multiwfn according to the commands recorded in a plain text file. Section 4.A.1 of Multiwfn manual presented a practical instance of using Multiwfn to deal with multiple wavefunction files.

Best,

Tian

aitouna

Member

Registered: 2019-10-27

Posts: 20

Re: executing multiple wfn files for ELF analysis automatically

Dear Professor Tian Lu,

First, i want to thank you for the assistance you provide in this field for the beginners chemist like me in this. Your precious tutorials are very very helpful.

the big problem i face is how to write the script to loop all the wfn files, my programing skills are not too good, I hope you can guide me.

Sincerely,
Anas Ouled aitouna

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: executing multiple wfn files for ELF analysis automatically

Please let me know the operation system you are currently using.

aitouna

Member

Registered: 2019-10-27

Posts: 20

Re: executing multiple wfn files for ELF analysis automatically

Dear Professor Tian Lu,

I work on windows 8.1 system

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: executing multiple wfn files for ELF analysis automatically

Please check Section 5.3 of manual, as you can see, a Windows batch script that loops over all .wfn files in current folder is already given:

for /f %%i in ('dir *.wfn /b') do (
Multiwfn %%i < genELFcub.txt > null
rename ELF.cub %%~ni_ELF.cub
)

In this script, each .wfn file is taken as input file of Multiwfn in turn, Multiwfn executes the commands recorded in the genELFcub.txt file, then the resulting ELF.cub is generated in current folder, and this script automatically rename it with prefix.

If you are still confused, you can Google basic knowledge about shell script programming.

aitouna

Member

Registered: 2019-10-27

Posts: 20

Re: executing multiple wfn files for ELF analysis automatically

Dear Professor Tian Lu,

Thank you very very much for your help and assistance.

Sincerely,
Anas Ouled aitouna

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: executing multiple wfn files for ELF analysis automatically

Hi Dear Professor Tian Lu
I try to do IRC calculations in Gaussian16. The calculations end with error termination and at the end of the .log file, there is a message:

CORRECTOR INTEGRATION CONVERGENCE:
   Recorrection delta-x convergence threshold:    0.010000
   Delta-x Convergence NOT Met
A maximum number of corrector steps exceded.

Last edited by behnam12 (2022-01-26 15:37:37)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: executing multiple wfn files for ELF analysis automatically

Hi Dear Professor Tian Lu
I try to do IRC calculations in Gaussian16. The calculations end with error termination and at the end of the .log file, there is a message:

CORRECTOR INTEGRATION CONVERGENCE:
   Recorrection delta-x convergence threshold:    0.010000
   Delta-x Convergence NOT Met
A maximum number of corrector steps exceded.

Add "LQA" into IRC keyword to change the default HPC algorithm to LQA algorithm.

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: executing multiple wfn files for ELF analysis automatically

I added the keyword LQA in the route section. Unfortunately just calculate 3 point but  the route section contain # irc=(calcfc,maxpoints=15) m062x/6-311++g(d,P).

Last edited by behnam12 (2022-01-26 16:43:30)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: executing multiple wfn files for ELF analysis automatically

Add recalc=4 to IRC and retry. If it doesn't work, also add stepsize=5 and further retry.

PS: More comprehensive description of this problem and various key points about performing IRC task can be found in http://www.shanxitv.org/400, which was written in Chinese.