[DFTB-Plus-User] Optimization with implicit solvent model

[daniele.veclani at isof.cnr.it]

Dear DFTB+ users,

 

I am trying to achieve an optimization of a system using the implicit GB
solvent model (cluster calculation, no PBC); water. 

 

however I get this error:

"Path: dftbplusinput/Hamiltonian/DFTB/GeneralizedBorn

Line: 52-87 (File: dftb_in.hsd)

 

ERROR!

-> Code halting due to the presence of errors in dftb_in file."

 

The input file used is:

 

"Geometry = GenFormat {

<<< "B-Ciclo-ENZ.gen"

}

 

Driver = GeometryOptimization {

  Optimizer = LBFGS { 

   Memory = 20

  }

  MaxSteps = 5000

}

 

Hamiltonian = DFTB {

  Scc = Yes

  SccTolerance = 1e-7

  MaxSCCIterations = 5000

  ThirdOrderFull = Yes

  HubbardDerivs {

    C = -0.1492         

                O = -0.1575

                H = -0.1857

                S = -0.11

                F = -0.1623

                N = -0.1535

                }

 

  Filling = Fermi {

   Temperature [K] = 298.15

  }

  SlaterKosterFiles = Type2FileNames {

    Prefix = "/home/dveclani/test/3ob-3-1/"

    Separator = "-"

    Suffix = ".skf"

  }

 

  MaxAngularMomentum {

    O  = "p"

    C  = "p"

    H  = "s"

                S  = "d" 

                F  = "p"

                N  = "p"

  }

 

  Dispersion = DftD4 {

   S6 = 1

   s8 = 0.4727337

   s9 = 0

   a1 = 0.5467502

   a2 = 4.4955068

  }

 

  GeneralizedBorn {

  Solvent = fromName { "water" }

  FreeEnergyShift [kcal/mol] = 1.16556316

  BornScale = 1.55243817

  BornOffset [AA] = 0.0130326

  HBondCorr = Yes

  Radii = vanDerWaalsRadiiD3 [AA] {}

  SASA {

    ProbeRadius [AA] = 0.97531379

    Radii = vanDerWaalsRadiiD3 [AA] {}

    SurfaceTension = Values {

      H  =  -0.33498306

      C  =  -0.74769065

      N  =  -2.31291292

      O  =   0.91797911

      F  =   1.25543348

      S  =  -0.48555420

    }

  }

  Descreening = Values {

    H  =  0.71893869

    C  =  0.74298311

    N  =  0.90261230

    O  =  0.75369019

    F  =  0.61625017

    S  =  0.89558269

  }

  HBondStrength = Values {

    H  = -7.1728005450e-02

    C  = -2.5484695358e-03

    N  = -1.9768495015e-02

    O  = -8.4624768286e-03

    F  = -6.3000058969e-03

    S  = -2.3330538525e-04

  }

}

}

   

Options {

  WriteDetailedXml = Yes

}

 

Analysis {

  WriteEigenvectors = Yes

}

 

ParserOptions {

  ParserVersion = 7

}"

 

I get the same type of error if I use:

 


".

GeneralizedBorn {

	

 


Solvent = fromConstants {

	

 


Epsilon = 80.20000000

	

 


MolecularMass [amu] = 18.00000000

	

 


Density [kg/l] = 1.00000000

	

}

.."

 

Can anyone help me to fix this error?

 

Best regard,

Daniele.

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