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.

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.

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

Thank you very very much for your help and assistance.

Sincerely,
Anas Ouled aitouna

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.

I work on windows 8.1 system

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

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

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