Will Gerrard

6-31+G(d) not working for Zn atoms

1

I am trying to use Quick to run a QMMM minimisation of a Zinc containing protein. Running the simulation with quick namelist section: ``` &quick method = 'B3LYP', basis =...

psiresp calculation on molecules (using example code) gets validation errors

1

I am testing using psiresp for our own molecules, some of which may be in slightly odd configurations as they're from transition states, so this error may be a result...