$TRFDM2 group (relevant for GUGA -CI- gradient) This group provides further control over the back transformation of the 2 body density to the AO basis. NOMEM = 0 transform and sort in core, if possible = 1 transform in core, sort out of core, if poss. = 2 transform out of core, sort out of core NWORD = 0 (0=use all available memory) CUTOFF= 1.0D-9, threshold for saving DM2 values NDAR = 2000 LDAR = Length of each direct access record (default is system dependent) NBOXMX= 200 ========================================================== Usually neither $LAGRAN nor $TRFDM2 are given. Since these groups are normally used only for CI gradient runs, we list here the restrictions on GUGA CI gradients: a) SCFTYP=RHF, only b) no FZV orbitals in $CIDRT, all MOs must be used. c) the derivative integrals are computed in the 2nd derivative code, which is limited to spd basis sets. d) the code does not run in parallel. e) Use WSTATE in $GUGDM2 to specify the state whose gradient is to be found. Use IROOT in $GUGDM to specify the state whose other properties will be found. These must be the same state! f) excited states often have different symmetry than the ground state, so think about GROUP in $CIDRT. g) the gradient can probably be found for any CI for which you have sufficient disk to do the CI itself. Time is probably about 2/3 additional. See also $CISGRD for CI singles gradient ==========================================================

generated on 7/7/2017