SCF

Keywords of the SCF input block

Keyword	Format	Description	Default
SCFType	string	Defines the type of SCF calculation. Available options: RHF, UHF,	RHF
MaxIter	integer	The maximum number of iterations during the SCF procedure.	75
ETol	double	The energy convergence tolerance of the SCF.	1.0e-08
DTol	double	The density convergence tolerance of the SCF.	1.0e-08
GuessType	string	The type of guess orbitals. Available options: Core, ImprovedCore, OrcaJSON, OrcaGBW.	ImprovedCore
LevelShiftUp	double	An artificial shift of the virtual orbital energies (in a.u.) to improve convergence of the SCF procedure.	1.0
LevelShiftDn	double	An artificial shift of the occupied orbital energies (in a.u.) to improve convergence of the SCF procedure.	1.0