gaussian density matrix is not changing but iis error
Gaussian Density Matrix Is Not Changing But Iis Error p Date Tue Nov Sent to CCL by Eric Breynaert eric breynaert biw kuleuven be relatedl Thanks for the suggestions I'm giving an overview below - SCF qc will probably solve the problem albeit at a cost - Change the SCF converger to either SD Quadratic or Fermi - lower the symmetry of optimize with and optimize with the nosymm keyword I solved the problem using a variation on the first suggestion Normally the scf took less than cycles to converge So i used scf Maxconventionalcycles xqc which resulted in a