SCFCRT — SCF termination criteria computed based on specified value.
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
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 (
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 ×
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