General information defining the molecular system:
nuclear coordinates, symmetry, basis functions,
number of occupied MOs, etc. which are required
by every module.
give title of run or project here.
Schönflies symbol of the point group. All point groups are
supported with the exception of NMR shielding and force constant
calculations etc. which do not work for groups with complex
irreps (C3, C3h, T, etc). Use a lower symmetry group in
cu 1-4 \
basis =cu ecp-18 arep \
jbas =cu ecp-18 \
ecp =cu ecp-18 arep
se 5-6 \
basis =se ecp-28 arep dzp \
jbas =se ecp-28 \
ecp =se arep
note the backslash \ : this is necessary.
For each type of atom,
one has to specify
the basis set
and the auxiliary (fitting) basis for RIDFT calculations
the ECP if this is used.
The files basis, ecp and jbas must provide the
necessary information under the labels specified in $atoms.
This data group specifies the number of Cartesian components of basis
functions (i.e. 5d and 7f
in AO-Basis, 6d and 10f in CAO-Basis) for which the SCF calculation should be
values for char are AO (default) or CAO. If CAO is
used--which is not
recommended--a core guess must be used instead of a Hückel guess