UT theoretical chemistry code forum

Thanks for answering. I'm trying to find a transition state but in this case I haven't have success. I calculated the vibrations frequencies of image 3 (that I supposed could be close to the TS, but I couldn't find any negative vibrational mode). So, right now I'm optimising the structure of image 3...

Hello everybody, I'm learning how to do neb calculations and I decided to start with a reaction of water adsorbed in mordenite. The issue is that when I do the calculations, I obtain 6 extremas (I used 4 images from nebmake.pl). I've seen in other posts differents files of mep.eps and they look so m...