17.7.8 Options

The OPTION directive can be used to set various miscellaneous options, including those described before.

OPTION,option$_1$=value$_1$,option$_2$=value$_2$,option$_3$=value$_3$,$\ldots$

The following table list the available options:

Table 8: Miscellaneous options for the SCF program

Option	description
SHIFTA=shifta	Level shift for $\alpha$-spin orbitals (see SHIFT card).
SHIFTB=shiftb	Level shift for $\beta$-spin orbitals (see SHIFT card).
ACCURA=accu	Convergence threshold (see ACCU card).
ENERGY=thrden	Energy convergence threshold (default depends on accu).
UNOMIN=unomin	Minimum occpation number for UNO-CAS (default 0.02)
UNOMAX=unomax	Maximum occupation number for UNO-CAS (default 1.98)
POTFAC=potfac	Scale factor for potential energy in first iteration (default 1.0)
IPTYP=iptyp	Interpolation type (see IPOL card).
IPNIT=ipnit	First iteration for DIIS interpolation (see IPOL card).
IPSTEP=ipstep	Iteration increment for DIIS interpolation (see IPOL card).
MAXDIS=maxdis	Max number of Fock matrices used in DIIS interpolation (default 10)
NITORD=nitord	Parameter of reordering orbitals (see SHIFT card).
NITCL=nitcl	Parameter for fock matrix (see SHIFT card).
NITORT=nitort	Parameter for orbital orthonormalization (see ORTH card).
MAXIT=maxit	Maximum number of iterations (see MAXIT card).
NDRU=ndru	Number of virtual orbitals printed, see ORBPRINT card).
NPRT=nprt	Test print parameter.
JACOBI=jacobi	If nonzero, use Jacobi diagonalization.