SCFCRT=n.n
			

Description

SCFCRT=n.n will set the SCF convergence criterion (in eV) to n.n. The SCFCRT can be varied between 1.0 and 1 × 10^-13. Use SCFCRT=0 for the highest possible criteria in SCF convergence. See Chapter 4, Computational Procedures for a discussion of how SCFCRT relates to wavefunction convergence.

If SCFCRT=n.n not specified, a default value will be chosen based on the job type and GNORM. The default SCFCRT is 1 × 10^-9 but for certain job types requiring accurate gradients ( TS, TRUSTG, NEWTON, LTRD, IRC, CHN, FULLCHN, T.V.=n, KPOLAR, APOLAR, GANNEAL, and MANNEAL), the default is 1 × 10^-10. For very small values of GNORM, a very tight value for SCFCRT is required in order to that the resulting gradient is meaningful. For GNORM ≤ .05, SCFCRT is set to 1 × 10^-11; for GNORM ≤ .02, SCFCRT is set to 1 × 10^-12; and for GNORM ≤ .005, SCRCRT is set to 1 × 10^-13.

See also:

GNORM