SCF_INITIAL_START_DIIS_TRANSITION

SCF error at which to start the linear interpolation between DIIS steps and steps of the initial SCF accelerator. Value taken from Garza and Scuseria, DOI: 10.1063/1.4740249 For ORBITAL_OPTIMIZER_PACKAGE = OOO, sets diis_epsilon.

  • Type: double

  • Default: 1.0e-1