Name
BPFREF — Define central value of the band-pass filter.
Description
During simulated annealing, geometries are compared to test for equivalence using a
“distance” criteria. Only the shorter components of the “distance” measure are meaningful, so
a band-pass filter is used to remove longer components. The band-pass filter allows elements
within its defined window to pass through but eliminates anything outside the window. The
center of this window is given by n.n and the half-width is given by
BPFSIG × n.n. By default, BPFREF is 1.4
Angstroms. (See Chapter 13, Simulated Annealing for more information about the
“distance” criteria and the band-pass filter.)
Default value:
1.4 Angstroms.
