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Calculation of data on grids

to be used for plots with visualization tools (e.g. gOpenMol, available via http://www.csc.fi/gopenmol/) is driven by the keyword $pointval. This keyword is evaluated by all density matrix generating TURBOMOLE modules, i.e. by dscf, ridft, rimp2 mpgrad, ricc2 (see Section 9.3.3) and egrad. Note, that all of the following quantities may be calculated simultaneusly, and that for programs dscf, ridft, rimp2 and mpgrad the density matrix generating steps may be skipped by typing "<program> -proper".



TURBOMOLE 15888