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20.4 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).
PRINTCI:
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.


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molpro@molpro.net 2014-04-18