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Default density analysis and visualization:

 
As in a single calculations with the ricc2 program one-electron densities can be calculated for more than one method and/or electronic state, the interface to the analysis and visualization routines require the specification of a unique level of calculation and a unique state. This is presently done through the 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.


next up previous contents index
Next: The general density analysis Up: Visualization of densities and Previous: Visualization of densities and   Contents   Index
TURBOMOLE 15888