Up: IMP Examples
IMP SETUP SOLVENT 78.
IMP SOLVE
IMP SAVE SOLVENT
IMP SETUP SOLVENT 1.
IMP SOLVE
IMP SAVE VACUUM
IMP PRINT ENERGY SOLVENT MINUS VACUUM
The first line sets up the IMPS data structure for the calculation of the induced moments when the external solvent has dielectric constant 78. The second line solves for the self consistent induced moments, and the third line saves the results under the name “SOLVENT”. The fourth line sets up a new data structure with the external “solvent” dielectric set to 1 for vacuum. The fifth line solves for the new set of induced moments, and the sixth line saves the results under the name “VACUUM”. The seventh line calculates and prints the difference between the total energy for the two saved results.