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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