Dear users and developers
I am trying to optimize the geometry of a triplet state of some chelate complex of copper, using delta-DFT.
In order to converge the SCF to the desired elecron configuration I have used the ground state orbitals of a cation and provided the correct alpha-HOMO / alpha LUMO occupation for the prospective triplet state.
The calculations began without problems, yet the efficiency of the job gradually droped to less than 10%, which (according to the administrators of the server I used) was due to the fact that most of the time they were using only one thread instead of 48 that I declared.
My question is then, whether this kind of SCF (SGM) has been paralellised or not, and if it indeed has been implemented in the parallel version, how it should be activated.
Any assistance will be most welcome!