[DFTB-Plus-User] Mulliken analysis along the trajectory

Lyu, Dongyu dlyu at constructor.university
Tue Feb 27 16:30:46 CET 2024


Dear DFTB-plus-User group,

I am trying to perform the ground state dynamics of a molecule in gas phase and run the Mulliken Analysis. In the output files I can find the atomic gross charges in detailed.out , which contains the detailed information for the last frame only. Is it possible to do this analysis along the trajectory and print out the Mulliken charges for each step during the simulation? What should I change in the input file?
Also, is it possible to print out the ESP of each atom during the simulation?
Here is the input file I used:
Geometry = GenFormat {
 <<< "TMP.gen"
}

Driver = VelocityVerlet{
 TimeStep [fs] = 1.0
 Thermostat = NoseHoover {
   Temperature [Kelvin] = 300
   CouplingStrength [cm^-1] = 3200
 }
 Steps = 10000
 MovedAtoms = 1:-1
 MDRestartFrequency = 1
}

Hamiltonian = DFTB {
 Charge = 4
 SCC = Yes
 SCCTolerance = 1e-7
 MaxAngularMomentum {
   C = "p"
   N = "p"
   H = "s"
 }
 SlaterKosterFiles = Type2FileNames {
   Prefix = "/people/FMO/slko/slko/"
   Separator = "-"
   Suffix = ".skf"
 }
 ThirdOrderFull = Yes
 HubbardDerivs {
   C = -0.1492
   N = -0.1535
   H = -0.1857
 }
HCorrection = Damping {
   Exponent = 4.0
 }

 Filling = Fermi {
   Temperature [ Kelvin ] = 300.0
 }
}

Analysis = {
 MullikenAnalysis = Yes
 WriteNetCharges = Yes
 CalculateForces = Yes
}
Options = {
 WriteDetailedOut = Yes
}

ParserOptions = {
IgnoreUnprocessedNodes = Yes
}

I would appreciate it if you could help!

Best regards,
Donyu

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