Input description

The necessary input for a solvent calculation is given in the **INTEGRALS and **WAVE FUNCTIONS input modules. A typical input file for an SCF calculation of the nuclear shielding constants of a molecule in a dielectric medium will look like:

**DALTON INPUT
.RUN PROPERTIES
**INTEGRALS
*ONEINT
.SOLVENT
 10
**WAVE FUNCTIONS
.HF
*SOLVENT
.DIELECTRIC CONSTANT
 78.5
.MAX L
 10
.CAVITY
 3.98
**PROPERTIES
.SHIELD
**END OF DALTON INPUT

In **INTEGRALS we request the evaluation of the undifferentiated solvent multipole integrals as given in for instance Ref. [94] by the keyword .MAX L in the *ONEINT submodule. We request all integrals up to $L=10$ to be evaluated. This is needed if static or dynamic (response) properties calculations are to be done, but is not needed for a run of the wave function only ( **WAVE FUNCTIONS).

In **WAVE FUNCTIONS there is a separate input module for the solvent input, headed by the name *SOLVENT. We refer to Sec. 24.2.16 for a presentation of all possible keywords in this submodule. The interaction between the solute and the dielectric medium is characterized by three parameters; the dielectric constant, the cavity size, and the order of the multipole expansion. In the above input we have requested a dielectric constant of 78.5 (corresponding to water) through the keyword .DIELECTRIC CONSTANT, a cavity radius of 3.98 atomic units with the keyword .CAVITY, and the multipole expansion is to include all terms up to $L=10$, as can be seen from the keyword .MAX L. Note that this number cannot be larger than the number given for .SOLVENT in the *ONEINT input module.