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Solvent calculations

 

This chapter describes the implementation of the Multiconfigurational Self-Consistent Reaction Field (MCSCRF) model as implemented in DALTON . The first section describes some considerations about the implementation and the range of properties that may be evaluated with the present MCSCRF implementation. The second section gives two input examples for MCSCRF calculations.





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