Electron transfer based on CDFT

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Hello everyone,

I am trying to study the electron transfer (ET) between charge-localized states on first and last carbon atoms in a C8H18 chain. To obtain the charge localized states I use CDFT. I'm using version 6.6, so the combination of CDFT and ET works. I first find the localized stated on the first (atom no. 1) and the last carbon atom (atom no. 21), and then feed the corresponding vectors back to the ET module. However, I get very large coupling energy V(RP). Here is the input file I use:

start Carbon_Chain

geometry noautosym nocenter noautoz
 C           0.78249804     3.23415211     0.00862004
 C          -0.00688442     1.92063084     0.05219055
 H           1.37463161     3.31310139    -0.92084842
 H           1.48759603     3.30445297     0.85628163
 H           0.11462228     4.11153475     0.05548894
 C           0.88684018     0.67382513    -0.01234637
 H          -0.72908257     1.89413864    -0.78717580
 H          -0.61544779     1.88428223     0.97697737
 C           0.10633684    -0.64726631     0.03247788
 H           1.61134394     0.70009611     0.82658577
 H           1.49560470     0.70862135    -0.93845149
 C           1.00141152    -1.89299592    -0.03195649
 H          -0.61770362    -0.67333838    -0.80674985
 H          -0.50245690    -0.68168371     0.95847917
 C           0.22090844    -3.21408701     0.01288231
 H           1.72545438    -1.86691887     0.80726919
 H           1.61020316    -1.85858405    -0.95795928
 C           1.11463624    -4.46089357    -0.05159322
 H          -0.50357420    -3.24038283    -0.82606721
 H          -0.38787858    -3.24885750     0.93897364
 C           0.32525491    -5.77441440    -0.00798582
 H           1.83681799    -4.43436767     0.78778636
 H           1.72321795    -4.42457979    -0.97636926
 H          -0.26690797    -5.85332011     0.92146770
 H           0.99313371    -6.65179820    -0.05479073
 H          -0.37981588    -5.84475722    -0.85566659
end

basis
 * library 6-31G*
end

charge -1

dft
 xc pbe96
 maxiter 100
 convergence nolevelshifting
 odft
 mult 2
 cdft 1 1 charge -1.0
 vectors output ccA.mo
end

task dft

charge -1

dft
 xc pbe96
 maxiter 100
 convergence nolevelshifting
 odft
 mult 2
 cdft 21 21 charge -1.0
 vectors output ccB.mo
end

task dft

et
 tol2e 1e-12
 vectors reactants ccA.mo
 vectors products  ccB.mo
end

task dft et


And here is the results for the ET calculation:

                           Electron Transfer Calculation
                           -----------------------------

 MO vectors for reactants: ccA.mo
 MO vectors for products : ccB.mo

 Electronic energy of reactants     H(RR)    -687.3130016362
 Electronic energy of products      H(PP)    -687.3130017002

 Reactants/Products overlap S(RP) :  9.37D-01

 Reactants/Products interaction energy:    
 -------------------------------------           
 One-electron contribution         H1(RP)   -1096.8905670221

 Beginning calculation of 2e contribution
 Two-electron integral screening (tol2e) : 1.00D-12

 Two-electron contribution         H2(RP)     454.6372007043
 Total interaction energy           H(RP)    -642.2533663178

 Electron Transfer Coupling Energy |V(RP)|     14.7726518611
                                                 3242221.858 cm-1
                                                  401.984539 eV
                                                    9269.987 kcal/mol



What am I doing wrong? Any help will be highly appreciated.

Best,
Pouya


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