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Visualization of Densities, MOs, Electrostatic Potentials and Fields

There are several possibilities to visualize molecular orbitals or densities. tm2molden simply converts MO and geometry information to molden format. The conversion program is interactive and self-explanatory. The generated file can be visualized using either molden (http://www.cmbi.ru.nl/molden/molden.html) or molekel (http://www.cscs.ch/molekel/). For larger systems this may become very time-consuming, as plotting data (values on grids) are calculated by the respective programs (molden, molekel). It is more efficient to calculate the data for plots (MO amplitudes, densities, etc.) by TURBOMOLE modules and to use a visualization tool afterwards, a way, that is described in the following.

An AIMAll wavefunction file (http://aim.tkgristmill.com) will be written, if you add $wfn to control.



Subsections

TURBOMOLE M