$SODET group (required if CITYP=FSOCI) This group controls a full second order CI calculation using determinants (see also the keyword SOCI in $CIDRT). Most of the characteristics of the active space (such as NCORE, NACT, NELS) must be given by $CIDET input, as a preliminary full CI according to $CIDET will be made. The FCI states will then used as the initial guess for the full second order CI. A few additional parameters may be given in this group, but many runs will not need to give any of these. NEXT = the number of external orbitals to be included. The default is the entire virtual MO space. NSOST = the number of states to be found in the SOCI. The default is copied from NSTATE in $CIDET. MAXPSO = maximum expansion space size used in the SOCI. The default is copied from MXXPAN in $CIDET. ORBS = MOS means use the MCSCF orbitals, which should be allowed to undergo canonicalization (see the CANONC keyword in $MCSCF), or the input $VEC group in case SCFTYP=NONE. (default) NOS means to instead use the natural orbitals of the MCSCF. ========================================================== ==========================================================
generated on 7/7/2017