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Magnetizabilities

 

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The calculation of molecular magnetizabilities  is invoked by the keyword .MAGNET   in the **PROPERTIES   input module. Thus a complete input file for the calculation of molecular magnetizabilities will look like:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.MAGNET
*END OF INPUT

This will invoke the calculation of molecular magnetizabilities using London Atomic Orbitals  to ensure fast basis set convergence and gauge-origin  independent results. The natural connection  [34] is used in order to get numerically accurate results. By default the center of mass  is chosen as gauge origin.

The augmented cc-pVXZ basis sets of Dunning and coworkers [35, 36, 37, 38] have been shown to give to give excellent results for magnetizabilities [39, 31, 40, 41], and these basis sets are obtainable from the basis set library.

Notice that a general print level of 2 or higher is needed in order to get the individual contributions (relaxation, one- and two-electron expectation values and so on) to the total magnetizability.

If more close control of the different parts of the calculation of the magnetizability is wanted we refer the reader to the section describing the options available. The modules that controls the calculation of molecular magnetizabilities are:



Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997