# Calculation of Redox state by using CDFT

Hello,

I want to calculate the driving force (delG) between two electronic states as discussed in Marcus theory. So for that, I need to calculate the redox state of a particular electronic structure by using CDFT. e.g,
If I use
\$rem
JOBTYPE SP
EXCHANGE B3LYP
BASIS 6-31+G(d,p)
SCF_PRINT TRUE
CDFT TRUE
SCF_ALGORITHM DIIS
MAX_SCF_CYCLES 200
CDFT_THRESH 7
CDFT_MAXITER 100
\$end

\$cdft
2
1 1 42
-1 1 42
\$end

\$molecule
0 1
C 2.76769 -1.61920 -0.18004
C 1.42916 -1.96185 -0.20981
C 0.40267 -0.99204 -0.10431
C 0.83535 0.36032 0.03662
C 2.17215 0.72708 0.06527
C 3.18312 -0.25520 -0.04177
C -1.42297 1.02602 0.10904
C -1.80787 -0.34937 -0.03026
C -3.22710 -0.63230 -0.05251
C -4.18304 0.41775 0.06042
C -3.75328 1.83093 0.20338
C -2.31576 2.06470 0.22061
H 3.50307 -2.41040 -0.24490
H 1.12761 -2.99962 -0.30954
H 2.39712 1.78189 0.15141
H -1.96178 3.08493 0.32282
C -3.68558 -1.96418 -0.18719
C -5.55069 0.11148 0.03585
C -5.04731 -2.24437 -0.20915
C -5.98691 -1.20645 -0.09764
H -6.25485 0.93284 0.12386
H -7.05004 -1.42800 -0.11529
H -5.38316 -3.27240 -0.31334
H -2.94954 -2.75579 -0.27219
N -0.91352 -1.36270 -0.13887
O -0.08696 1.36328 0.13864
N 4.52266 0.08239 -0.00827
C 5.58129 -0.89997 -0.24569
C 4.96322 1.45084 0.26289
C 6.04887 -1.62419 1.02577
H 6.42902 -0.91292 1.76609
H 5.23130 -2.18589 1.48656
H 6.85570 -2.32431 0.78280
C 5.06365 2.32875 -0.99437
H 5.77468 1.90669 -1.71193
H 4.09522 2.42307 -1.49332
H 5.41077 3.33158 -0.72268
H 4.29208 1.90539 0.99764
H 5.94464 1.38656 0.74486
H 5.24670 -1.61906 -0.99854
H 6.42475 -0.36379 -0.69389
O -4.56270 2.77032 0.30222
\$end

The job is not getting converged anyway. is that make sense?

Hello arunpal,

Please see the email we sent you on Mar. 13th and let us know if you have further questions.

Thanks!