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?