$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
41 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.