geoopt flag
which determines the method/state for which results are written to
interface files (e.g. control, gradient, or
xxx.map).
In ground state calculations ricc2 will pass to the density analysis
routines the correlated total (and for UHF based calculations also the spin)
density and the canonical SCF orbitals from which the SCF (spin) density
is constructed.
All options described in chapter 13 are available
from within the ricc2 program apart from the evaluation of electrostatic
moments, which would interfere with the calculation of expectation values
requested through the fop option in $response.
In excited state calculation ricc2 will pass the excited state total (and for UHF based calculation in addition the spin) density. But no ground state densities and/or uncorrelated densities or orbitals. Thus, for excited states the ricc2 program does, in difference to egrad not print out a comparison with the ground state SCF density. Also, all some options which require orbitals (as e.g. the generation and visualization of localized orbitals or some population analysis options) and not available for excited states in ricc2.
As other modules, also ricc2 provides the -proper flag
to bypass a re-calculation of the density and gradient to enter immediately
the density analysis routines with a previously calculated density.
The ricc2 program will then pass the densities found on the interface
file for the density analysis routines without further check on the
method and state for which they have been evaluated.
If both, ground and excited state densities are found on file, both will
be passed to the density analysis, thereby providing a shortcut to
the -fanal and the $anadens keyword for the analysis
of differences between ground and excited state densities.