$MAKEFP group (relevant if RUNTYP=MAKEFP)
This group controls generation of the effective
fragment potential (EFP2 style) from the wavefunction of a
single monomer. EFP generation is allowed for SCFTYP=RHF
and ROHF. Multipole moments for electrostatics are always
generated, and the default for the keywords below is to
generate all additional terms.
FRAG = a string of up to 8 letters to identify this EFP.
For example, WATER or BENZENE or CH3OH or ...
(default=FRAGNAME, which you can hand edit later)
SCREEN = a flag to generate screening information for the
multipole electrostatics, and maybe polarizability
screening. See $DAMP and $DAMPGS.
(default=.TRUE. for RHF, so far ROHF is not coded)
POL = a flag to generate dipole polarizabilities.
(default=.TRUE.)
See POLNUM in $LOCAL for an alternative way to generate the
polarizabilities, which may be faster for large molecules.
EXREP = a flag to generate exchange repulsion parameters.
(default=.TRUE.)
CHTR = a flag to generate charge transfer parameters.
(default=.TRUE. for RHF, so far ROHF is not coded)
CTVVO = a flag to specify what type of charge transfer
data is generated. (default=.TRUE.)
.FALSE. means all canonical virtuals are used.
.TRUE. means Valence Virtual Orbitals will be
created, by forcing VVOS in $SCF is forced on.
The VVOs are many fewer in number, so the charge
transfer calculation is greatly accelerated.
DISP = a flag to generate information for dispersion.
(default=.TRUE. for RHF, so far ROHF is not coded)
DISP7 = a flag to generate data for the 1/r^7 dispersion
term (default=.TRUE.). This creates the EFP term
'DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS'
See also similar inputs NOPOL, NOEXREP, NOCHTR, NODISP
in the $EFRAG input group, to ignore these terms if they
are generated.
52 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.