Molecular properties (electrostatic moments, relativistic corrections,
population analyses for densities and MOs, construction of localized MOs, etc.)
can be calculated with the module moloch. Note that this program does not
support unrestricted open-shell input (a script called
currently be used as a work-around; type
moloch2 -help for further
information). Moreover, analyses of densities apart from those
calculated from molecular orbitals (e.g. MP2 densities, densities of
excited states) are not possible. For the current version of moloch
we refer to the keywords listed in Section 17.2.16 which partly
can also be set by define (see also Chapter 4).
Note: moloch is no longer supported, but
most functionalities of moloch now are integrated in programs that generate MOs or densities and
can be done directly within the modules dscf, ridft, rimp2, mpgrad, ricc2 and egrad. If (some
of) following keywords are set, corresponding operations will be performed in the end of these
programs. If one desires to skip the MO- or density generating step, in case of programs dscf,
ridft, rimp2 and mpgrad it is possible to directly jump to the routine performing analyses by
<program> -proper". Currently, the respective keywords have to be inserted in the
control file by hand (not by define).
Here we briefly present the functionalities (i.e. the default use of keywords), non-default suboptions are described in detail in Section 17.2.17.