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Getting the property you want

In the preceding chapters we have shown how to calculate a number of properties that are associated with specific spectroscopic applications. For HF, DFT, SOPPA, and MCSCF these properties are in part calculated in the RESPONSE program, but given that a large number of standard calculations usually are carried out in a similar fashion, some applications have a simplified input (under **PROPERTIES), and an appealing output that meets common demands (e.g. customary unit conversions). For CC calculations of properties, see Chapter 27. In this chapter we describe how to set up the input for calculating a general property that can be defined in terms of electronic response functions.



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Dalton Manual - Release 1.2.1