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Wavefunction analysis and Molecular Properties

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 moloch2 can 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 18.2.17 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 typing "<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 18.2.18.



Subsections
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Next: Electrostatic moments: Up: Molecular Properties, Wavefunction Analysis, Previous: Molecular Properties, Wavefunction Analysis,   Contents   Index
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