[DFTB-Plus-User] Input deck for radical - molecule complex

[Ol Ga]

Dear DFTB users and developers,

I carry out geometry optimization for HO - H2CO - big water ice cluster
(but only one HO radical). I used the following input deck

Geometry = GenFormat {
 879  C
 H  O  C
 ... coordinates ...
}
Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1.000000000000000E-005
  MaxSteps = 4500
  AppendGeometries = No
  OutputPrefix = "geom.name.out"
  LatticeOpt = No
  ConvergentForcesOnly = Yes
  Constraints = {}
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0E-05
  MaxSCCIterations = 1000
  Mixer = Anderson {
    MixingParameter = 5.000000000000000E-002
    Generations = 8
    InitMixingParameter = 1.000000000000000E-002
    DynMixingParameters = {}
    DiagonalRescaling = 1.000000000000000E-002
  }
  MaxAngularMomentum = {
    O = "p"
    C = "p"
    H = "s"
  }
  Charge = 0.000000000000000E+000
   SpinPolarisation = Colinear {
  UnpairedElectrons = 1.0
 }
 SpinConstants = {
 O = {
# Wss Wsp Wps Wpp
 -0.035 -0.030 -0.030 -0.028
 }
      H = {
     -0.072
 }
      C = {
     -0.031 -0.025 -0.025 -0.023
       }
 }
  Eigensolver = Standard {}
  Filling = Fermi {
    Temperature [Kelvin] = 0.000000
  }
  SlaterKosterFiles = {
    O-H = "/path/path/mio-1-1/O-H.skf"
    H-O = "/path/path/mio-1-1/H-O.skf"
    H-H = "/path/path/mio-1-1/H-H.skf"
    O-O = "/path/path/mio-1-1/O-O.skf"
    O-C = "/path/path/mio-1-1/O-C.skf"
    C-O = "/path/path/mio-1-1/C-O.skf"
    C-C = "/path/path/mio-1-1/C-C.skf"
    C-H = "/path/path/mio-1-1/C-H.skf"
    H-C = "/path/path/mio-1-1/H-C.skf"
  }
  ReadInitialCharges = No
  PolynomialRepulsive = {}
  OldRepulsiveSum = No
  OrbitalResolvedSCC = No
  OldSKInterpolation = No
  InitialCharges = {}
  ElectricField = {}
  DampXH = No
  Dispersion = {}
  ThirdOrder = No
  ThirdOrderFull = No
}
Options = {
  WriteAutotestTag = Yes
  WriteEigenvectors = No
  WriteDetailedXML = No
  WriteResultsTag = No
  WriteDetailedOut = Yes
  WriteBandOut = Yes
  AtomResolvedEnergies = No
  RandomSeed = 0
  WriteHS = No
  WriteRealHS = No
  MinimiseMemoryUsage = No
  ShowFoldedCoords = No
}
ParserOptions = {
  ParserVersion = 4
  WriteHSDInput = Yes
  WriteXMLInput = No
  StopAfterParsing = No
  IgnoreUnprocessedNodes = No
}
Analysis = {
  ProjectStates = {}
}


I would ask you please to clarify whether the input deck is correct,
particularly SpinPolarisation section.

Thank you in advance.

Sincerely,

Oleg Gadzhiev, PhD
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