$EFPARM group (optional, experimental)
This group is designed to set additional parameters affecting EFP calculation.
As of now, it contains the following keys:
CTCUT is an array of floating-point values setting the cutoff radii
for each pair of EFP fragment types, interpreted as a
lower-triangular column-major matrix. Nonnegative value sets a
cutoff in Bohr units, irrespective of the value of UNITS in
$CONTRL group. Negative value is interpreted as "no cutoff" (or
"infinite cutoff").
Currently, gradients are not available for the EFP-with-cutoffs.
Example:
Suppose, the EFP system contains 8 fragments: first 3 of type
AAA, then 2 of type BBB, then 3 of type CCC. Then the input is
interpreted this way:
CTCUT(1)= AAA-AAA, AAA-BBB, BBB-BBB, AAA-CCC, BBB-CCC, CCC-CCC
where III-JJJ is a cutoff radius between fragments of type III
and JJJ.
End of example.
25 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.