#! /bin/sh # This example demonstrates how to use FDE in combination with a large # environment, that is modeled as a superposition of the densities of isolated # molecules. Here, the excitation energies of a water molecule surrounded by an # environment of 127 water molecules. For details, see also: C.R. Jacob, J. # Neugebauer, L. Jensen and L. Visscher, Comparison of frozen-density embedding # and discrete reaction field solvent models for molecular properties, Physical # Chemistry Chemical Physics 8, 2349 (2006) # This calculation consists of two steps: # - First a prototype water molecule is calculated. # - Next the embedding calculation of water in water is performed. # To reduce the amount of output the next lines are included in the adf # calculations: # EPRINT # SFO NOEIG NOOVL NOORBPOP # SCF NOPOP # END # NOPRINT BAS FUNCTIONS # create atomic fragment files AMS_JOBNAME=O $AMSBIN/ams <