[DFTB-Plus-User] Radicals

[Nicolás F. Barrera Pavez]

Dear all,

I am a new DFTB + user and I am trying to optimize a structure consisting
of hydrogenated coronene (doublet) and a neutral hydrogen atom (doublet) on
the surface. The whole system is singlet. The problem is that the
calculation starts with the hydrogen atom charged as -1, it is not what I
want. I tried to give the initial charges, but the calculation is not
modified. What am I doing wrong ?
Please suggest how to resolve this.

Thanks,
Nicolás

Geometry = GenFormat {
 38 C
 H  C
#  Index Type  Coordinates
1       2       0.010956        -0.864985       -0.691563
2       2       0.035477        -0.864985       -5.040157
3       2       0.035413        -0.864985       -3.621145
4       1       0.000064        0.000187        0.000765
5       2       -1.168272       -0.865005       -7.183019
6       2       -1.198468       -0.865005       -5.764334
7       2       1.275126        -0.864965       -5.760252
8       2       1.274068        -0.864965       -7.183847
9       2       0.026345        -0.864986       -7.874284
10      2       2.512325        -0.864945       -5.047669
11      2       2.514010        -0.864944       -3.617491
12      2       1.277018        -0.864965       -2.897258
13      2       3.752559        -0.864924       -2.911471
14      2       4.976596        -0.864904       -3.657533
15      2       4.971309        -0.864904       -5.028879
16      2       3.744422        -0.864925       -5.763355
17      2       3.715271        -0.864925       -7.186957
18      2       2.522258        -0.864945       -7.874302
19      1       2.519942        -0.864945       -8.963406
20      1       4.658447        -0.864910       -7.731714
21      1       -2.111341       -0.865021       -7.728171
22      1       0.026904        -0.864986       -8.963226
23      1       5.919993        -0.864889       -3.113245
24      1       5.911137        -0.864889       -5.579491
25      2       -2.429960       -0.865025       -5.030599
26      2       -2.443429       -0.865025       -3.663786
27      2       -1.217848       -0.865005       -2.898105
28      1       -3.367216       -0.865041       -5.586028
29      1       -3.389827       -0.865041       -3.124560
30      2       -1.228147       -0.865005       -1.515694
31      2       1.294488        -0.864964       -1.480643
32      1       -2.181784       -0.865021       -0.987686
33      2       3.732592        -0.864924       -1.496917
34      1       4.673725        -0.864909       -0.949551
35      2       2.527352        -0.864944       -0.805352
36      1       2.533850        -0.864944       0.283967
37      1       0.000092        -1.730158       0.000764
38      1       0.000064         5.000187        0.000765
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1               # Move all atoms in the system
  MaxForceComponent = 1.0e-5      # Stop if maximal force below 1.0e-4
  MaxSteps = 200                  # Stop after maximal 100 steps
  OutputPrefix = "geom.out"       # Final geometry in geom.out.{xyz,gen}
}
Hamiltonian = DFTB {
SCC = yes
Charge = 0.0000000000000000
MaxSCCIterations = 1000
MaxAngularMomentum {               # Maximal l-value of the various species
    C = "p"
    H = "s"
  }
SlaterKosterFiles = {
    C-C = "/home/max/Downloads/3OB/C-C.skf"
    C-H = "/home/max/Downloads/3OB/C-H.skf"
    H-C = "/home/max/Downloads/3OB/H-C.skf"
    H-H = "/home/max/Downloads/3OB/H-H.skf"
  }
 SpinPolarisation = colinear {
    UnpairedElectrons = 0
    RelaxTotalSpin = Yes
    InitialSpins = {}
  }
  SpinConstants = {
    H = {
-0.072
    }
    C = {
     -0.023
    }
    ShellResolvedSpin = No
  }
InitialCharges = {
AllAtomCharges = {
  -0.06769461
0.00579206
-0.00339778
0.07078826
-0.09381019
0.03353591
0.00409556
0.04194961
-0.10226583
0.00460835
0.00358489
0.00963840
0.03985005
-0.09801495
-0.09422754
0.03675780
-0.09585258
-0.09905321
0.07352457
0.07309346
0.07257816
0.07380965
0.07352378
0.07332021
-0.09065398
-0.10187854
0.05239546
0.07295901
0.07375513
-0.14800507
0.01676019
0.07633470
-0.09873572
0.07402982
-0.10391580
0.07003247
0.07078829
0.00000001
}
}
  PolynomialRepulsive = {}
  ShellResolvedSCC = No
  OldSKInterpolation = No
  RangeSeparated = None {}
  SCCTolerance = 1.0000000000000001E-005
  HCorrection = None {}
  ElectricField = {}
  OnSiteCorrection = {}
  Dispersion = {}
  Solvation = {}
  ThirdOrder = No
  ThirdOrderFull = No
  Differentiation = FiniteDiff {
    Delta = 1.2207031250000000E-004
  }
  ForceEvaluation = "Traditional"
  Mixer = Broyden {
    MixingParameter = 0.20000000000000001
    InverseJacobiWeight = 1.0000000000000000E-002
    MinimalWeight = 1.0000000000000000
    MaximalWeight = 100000.00000000000
    WeightFactor = 1.0000000000000000E-002
  }
  Filling = Fermi {
    Temperature = 0.0000000000000000
  }
}
Analysis = {
MullikenAnalysis = Yes
CalculateForces  = Yes
}
Options = {
     WritedetailedOut = Yes
     WriteResultsTag = Yes
     WriteChargesAsText = Yes
}
ParserOptions {
  ParserVersion = 9
}

*Saludos,*

*Nicolás F. Barrera PavezEstudiante de Licenciatura en Ciencias con mención
en Química*
*Facultad de Ciencias*
*Universidad de Chile*
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