UT theoretical chemistry code forum

Thank you so much for your opinion, this helps me a lot!

Dear Professor:
I have been working on the dissociated path of a charged adsorbates on SWNT. I constructed a finite length carbon nanotube with charged peroxodisulfate ions (with +2e) adsorbed on it. The transition state calculations for the reaction path have been converged under vacuum, after ...

thanks for your time on this. I will try your suggestion!

Yes professor, thanks a lot for your help! I also did the same calculation and got the same result. But I still have some doubts. For image5, I did a frequency calculation, but the imaginary frequency obtained does not involve -OH, only the slight rotation of the benzene ring, then can I consider ...

I used 5 images, IOPT=3, and performed a calculation of eddfig=-0.3, but it seems that the path obtained is not much different from the path obtained by IOPT=7. I think it will not change much if I continue to converge to higher accuracy.

Thank you very much for your suggestion! I did a preliminary convergence before that, and the result is in the folder named 0.3. I used IOPT=7 for pre-convergence.The initial path inside may be more reasonable. After using vfin.pl, I performed subsequent calculations.But how did you generate the new ...

Dear Professor:
I am using vtst-CINEB to calculate the dissociation reaction path of a chlorophenol on graphene oxide. Since this is a long path, I set up 8 images between the initial state and the final state. After the initial convergence of eddifg=0.3, it further converges to eddifg=0.05. However ...