#! /bin/sh # == Expert option == # This example demonstrates how to do calculate static and frequency dependent # polarizabilities with the Polarizability Interaction Model (PIM). The example # consists of 3 calculations: static polarizability, frequency dependent, and # with inclusion of effect of the local field. # When the molecule interacts with a metal nanoparticle, there are two types of # interactions: the image field and the local field. The image field is caused # by the dipoles induced into the nanoparticle by the molecule's electron # density. This is always taken into account in a DIM/QM calculation. The local # field arises by direct interactions of the nanoparticle with an external # field. Addition of the LOCALFIELD key causes the DIM/QM calculation to include # this effect, but by default this is not included in a DIM/QM calculation. ####################### # STATIC POLARIZABILITY ####################### AMS_JOBNAME=first $AMSBIN/ams <