$PRTEFP group (optional)
This group provides control for generating integer
charge EFP fragments for constructing large EFPs. See
P.A.Molina, H.Li, J.H.Jensen J.Comput.Chem. 24, 1971-1979
(2003)
This group is mainly used in RUNTYP=MAKEFP runs. However,
in MOPAC RUNTYP=ENERGY runs, the presence of a $PRTEFP
group causes AM1 or PM3 charges to be printed and
punched out in a suitable format for EFP calculations.
NOPRT = an array specifying the atoms for which EFP
multipole and polarizability points will not be
printed/punched out.
Example: For a molecule with the connectivity
A1-A2-A3-A4-A5, NOPRT(1)=4,5 means that multipoles
centered on atoms 4 and 5, and bond midpoints BO34
and BO45 are not part of the EFP.
MIDPRT = an array specifying atoms whose bond midpoints
neglected by using NOPRT should be printed out.
Example: MIDPRT(1)=3 forces the printout of bond
midpoint BO34.
The neglect of monopoles leads to EFPs with
overall non-integer charge. The next keyword
defines "collection points" to which the removed
monopoles are added. Thus, the net charge of the
EFP=ICHARG. The presence of this "fictitious"
charge is compensated for by adding an opposing
dipole to the collection point.
NUMFFD = an array that defines (1) a collection point,
(2) the number of atoms contributing to monopoles
to this point, and (3) the numbers of the atoms.
More than one collection point can be defined.
An opposing dipole is calculated as -0.5Q*r (Q =
sum of neglected monopoles, r = distance between
collection point and nearest neglected monopole)
and placed at the collection point.
Example: NUMFFD(1)=3,2,4,5. The sum of monopoles
at A4, A5, BO34 and BO45 (Q) is added to the A3
monopole. A dipole, -0.5Q*r, is placed on A3,
where r is the distance between A3 and BO34.
If MIDPRT(1)=3, Q does not include the BO34
monopole, r is the distance between BO34 and A4,
and the resulting dipole is centered on BO34.
51 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.