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$FMOHYB group (optional, for FMO runs)
(this group was previously known as $FMOLMO)
Hybrid orbitals are used to describe bond detachment when
dividing a molecule into fragments. These are the familiar
sp3 orbitals for C, plus the 1s core orbital. One set is
given for each basis set used. The number of basis
functions L1 (see below) should match your basis set(s).
This group is not required if no detached bonds are
present, for example in water clusters, where the FMO
boundaries do not detach bonds. FMO/AFO also does not use
$FMOHYB and this group may be omitted.
Format:
NAM1 L1 M1
I1,1 J1,1 C1,1 C2,1 C3,1 ... CL1,1
...
I1,M1 J1,M1 C1,M1 C2,M1 C3,M1 ... CL1,M1
NAM2 L2 M2
I2,1 J2,1 C1,1 C2,1 C3,1 ... CL1,1
...
I2,M2 J2,M2 C1,M2 C2,M2 C3,M2 ... CL2,M2
where NAM are set names (up to 8 characters long), L1 is
the basis set size, M1 is the number of hybrid orbitals in
this set.
Ci,j are LCAO coefficients (i is AO, j is MO) so it is the
transposed matrix of what is usually considered. Ii,j and
Ji,j are bond assignment numbers, defining to which side
the corresponding projection operator is added. Usually
one of each pair of I and J is 1, and the other 0.
(default: nothing, that is, no detached bonds).
Orbitals to be put into $FMOHYB are provided for many
common basis sets (see gamess/tools/fmo/HMO).
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generated on 7/7/2017