I'll need the full A1 input deck to try and reproduce and understand the issue.
Bert
Quote:Noraplanas Jul 3rd 5:28 pmHi,
1. Yes in both cases the geometry converged, but I cannot vizualize the outputfile since I am fighting to get ECCE installed on my mac computer ( any other simpler software could be used for that?)
2. Secondly, even if the geometries are different once I run frequencies I get 25 imaginary frequencies which makes me doubt the frequency calculation did indeed locate the frozen atoms since to my understanding I should get no computed frequencies for those right?
Thanks,
Nora |