#! /bin/sh # This is example for coupled FDE calculation of excitation energies. The # subsystem TDDFT code couples the monomer excitations to obtain the excited # states of the total system (often denoted as coupled frozen density embedding, # FDEc). # First the isolated fragments are calculated, the TAPe21's of these fragments # are t21.iso.rho1 and t21.iso.rho2. Next uncoupled FDE excitation energies are # calculated in which one fragment is frozen and the other active. The key ALLOW # PARTIALSUPERFRAGS is necessary to be able to use subsystem information for # only one subsystem from a TAPE21 file of a previous FDE calculation. ################################################################### # PREPARATION OF ISOLATED FRAGMENTS ################################################################### AMS_JOBNAME=Iso1 $AMSBIN/ams <