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$FMOBND group (optional, for FMO runs)
The atom indices involved in the bond detachment are given,
in pairs for each bond. Bonds are always detached between
fragments, layers in multilayer FMO are defined fragment-
wise, i.e., whole fragments are assigned to layers.
-I1 J1 NAM1,1 NAM1,2 ... NAM1,n ICH1 IMUL1
-I2 J2 NAM2,1 NAM2,2 ... NAM2,n ICH2 IMUL2...
I and J are positive integers giving absolute atom indices.
NAMs are hybrid orbital set names, defined in $FMOHYB.
Each line is allowed to have different set of NAMs, which
can happen if different type of bonds are detached, for
example, one line describing C-C bond and another C-N.
Every bond given is detached in such a way that the I-atom
will get nothing of it, effectively remove one electron
(1/2 of a single covalent bond) from its fragment. The J-
atom will get all of the bond and thus adds one electron to
its fragment (e.g., formally heterolytic assignment,
although in practice all electrons remain through the
Coulomb field). The number 'n' above is the number of
layers.
ICH and IMUL are ignored in FMO/HOP. For FMO/AFO, they
define the charge and multiplicity of the model system
constructed for the given bond (both 0 by default). IMUL
follows the same rules and in $CONTRL. In FMO/AFO any name
should be used in place of NAM as NONE, if ICH or MUL
should be specified, otherwise only -I and J may be given
(i.e., omitting NAM, ICH and MUL).
(default: nothing, that is, no detached bonds).
Example, for a two-layer run with STO-3G and 6-31G* in the
first and second layers, respectively.
$FMOBND
-10 15 STO-3G 6-31G*
-20 27 STO-3G 6-31G*
$END
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generated on 7/7/2017