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
Type: double
Default: 1.0e-1
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
Type: double
Default: 1.0e-1