#!/bin/sh # Charge Recombination Calculation of Toluene and TCNE # tol + TCNE ==> tol+ + TCNE- # aimed at: # 1) calculate site energies and couplings of fde-derived neutral states # (Diabat 1) and charge-localized states (Diabat 2) # 2) calculate the charge-transfer excitation energy from a two-state model that # includes the two Diabatic states involved in the calculation # First the isolated neutral fragments are obtained. Symmetry NOSYM is used. # Resulting files: t21.iso.rho1 and t21.iso.rho2. Next in the first FDE # calculations: state Toluene (neutral) and TCNE (neutral), resulting files: # fragA1.t21 and fragA2.t21. The freeze and thaw cycles are done manually since # open-shell fragments were used. Next in the second FDE calculations: state # Toluene+ and TCNE-, resulting files fragB1.t21 and fragB2.t21. Again freeze # and thaw cycles are done manually since open-shell fragments were used. # In the final charge separation calculation the ELECTRONTRANSFER block keyword # The program must be executed in serial mode. # NOTE: For production-quality results use a larger basis set # ================================================== # OBTAIN ISOLATED FRAGMENTS # ================================================== AMS_JOBNAME=Iso1 $AMSBIN/ams <