$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). ========================================================== ==========================================================

generated on 7/7/2017