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Geometry optimization

 

In the present release of the DALTON program, there are certain limitations imposed on the optimizing geometries using the solvent model. Only second-order geometry optimizations   are available, and only through the general *WALK   module. Furthermore, symmetry cannot be used during the geometry optimization, and care must be exercised in order to turn off automatic symmetry detection in case of Hartree-Fock calculations. Thus the input for an SCF geometry optimization with the solvent model would look like:

**DALTON INPUT
.WALK
**INTEGRALS
*ONEINT
.MAX L
 10
**WAVE FUNCTIONS
.HF
**FINAL
.VIBANA
.SHIELD
*END OF DALTON



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