Dalton forum

Hello Reinholdt! Im sorry for the delay but I was caught up in some other duties. I have tried running the simulation again in debug build, I have attached the entire directory for you to view. I have also tried running a similar setup for TPA (quadratic response) on a single node (but 12 cores), I ...

Hello reinholdt! and thank you for your reply! I've attached the potential file in 3 parts (it was ~4mb and max upload here is 2mb). >>With a zero charge on your molecule, you get an open shell – is this intended? Yes I've realized later that my system net charge was actually -1, I don't use pyframe...

Hello Dalton users! Im a newbie in Dalton and this is technically my first calculation (Ive practiced retracing other researcher's procedures but this is the first time I've tried running my own setup) and Ive been having issues with dscf calculations in qm/mm. Ultimately, I would like to produce an...