#!/bin/sh # == Expert Option == # The electron transfer calculation of a water dimer radical cation in this # example is aimed at: # - calculate site energies and couplings of FDE-derived charge-localized states # - calculate the charge-transfer excitation energy from a two-state model that # includes the two charge-localized states involved in the calculation # - the output also includes a rough evaluation of the error introduced by the # density fitting on the site energies and coupling # First the isolated neutral fragments are obtained. Symmetry NOSYM is used. # Next in the first FDE calculation the localized state D+A is calculated, which # means that the first water molecule has charge +1, and the second water # molecule is neutral. The resulting adf.rkf files must be renamed to fragA1.t21 # and fragA2.t21. In the second FDE calculation the localized state DA+ is # calculated, now the second water molecule has charge +1, and the first water # molecule is neutral. The resulting adf.rkf files must be renamed to fragB1.t21 # and fragB2.t21. The FDE freeze and thaw cycle is done manually, and a spin- # unrestricted calculation is performed. # The electron transfer calculation is next. The files fragA1.t21, fragA2.t21, # fragB1.t21, and fragB2.t21 must exist and must have these names. The program # must be execute in serial mode. Hybrids are not supported. NumericalQuality # good is needed for accuracy. # == The output of this example is discussed here == # ============ Electron Transfer RESULTS =================== # Electronic Coupling = 0.000000 eV # Electronic Coupling = -0.000006 cm-1 # H11-H22 = -1.396836 eV # Excitation Energy = 1.396836 eV # Overlap = 0.000000 # H11 H22 H12 = -152.443044906236 -152.391712133030 -151.743951196449 Eh # S11 S22 S12 = 0.981761438554 0.980941502465 -0.000000000038 # =========== END Electron Transfer RESULTS ================ # Due to symmetry, the overlap is almost diagonal (Overlap = 0.00), thus the # transition density is evaluated with one less electron as explained in Ref. # [JCP 138 (2013) 054101, https://doi.org/10.1063/1.4789418]. # The electronic coupling between the state with a positive charge localized on # one water molecule and another with the charge localized on the other water # molecule is given by 'Electronic Coupling' and is reported in eV and cm^-1. # 'H11-H22' is the difference of the site energies in eV. Values of the site # energies are given by the first two values of 'H11 H22 H12' in atomic units. # 'Excitation Energy' reports the value of the transfer excitation energy as # calculated by diagonalization of the 2X2 generalized eigenvalue problem in # the basis of the charge-localized states, see Refs. # [JCP 135 (2011) 234103, https://doi.org/10.1063/1.3666005] and # [JCP 138 (2013) 054101, https://doi.org/10.1063/1.4789418]. # 'S11 S22 S12' are the values of the non-normalized overlaps. # ================================================== # OBTAIN ISOLATED FRAGMENTS # ================================================== AMS_JOBNAME=Iso1 $AMSBIN/ams <