HvD: A work around for the NWXC automatic differentiation approach. For now we run the open-shell automatic differentiation code for closed shell  cases when calculating higher order derivatives. I think there is a better way of doing this but that won't work for the TDDFT triplets. I need to come up with a solution for this but for now let's just make the code work.
HvD: A work around for the NWXC automatic differentiation approach. For
now we run the open-shell automatic differentiation code for closed shell 
cases when calculating higher order derivatives. I think there is a better
way of doing this but that won't work for the TDDFT triplets. I need to come
up with a solution for this but for now let's just make the code work.





rangsimanketkaew/NWChem