21.5 Miscellaneous thresholds

THRESH,code1=value,code2=value$\ldots$

If value=0, the corresponding threshold is set to zero, otherwise 10**(-value). The equal signs may be omitted. If no codes are specified, the default values are printed. The following codes are allowed (max 7 per card):

ZERO:

numerical zero

THRDLP:

delete pairs if eigenvalue of overlap matrix is smaller than this threshold.

PNORM:

delete pair if its norm is smaller than this threshold (all pairs are normalized to one for a closed shell case).

PRINT:

print CI coefficients which are larger than this value.

INTEG:

omit two-electron integrals which are smaller than this value.

ENERGY:

convergence threshold for energy; see also: ACCU card.

COEFF:

convergence threshold for coefficients; see also: ACCU card.

SPARSE:

omit coefficient changes which are smaller than this value.

EQUAL:

set values in the internal vector and the diagonal elements equal if they differ by less than this value. Useful for keeping track of symmetry.