Hello, I have encountered this problem in CDFT, SCF failed to converge, is there any way to help convergence?
This is my input file information, please correct.
O 1.63832 -0.46460 -0.06923
H 0.80492 -0.93632 0.04035
H 2.16541 -0.75496 0.60000
As being pointed out in another related post, this constraint is just way too strong to be physical. In particular, in this monomer case it is truly equivalent to setting integer charges for atoms in this 3-atom molecule:
1 1 2
1 3 3
From the SCF run you can see that the Lagrangian multiplier got extraordinarily large, which is a sign of the constraint being unphysical.