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

[Bálint Aradi]

Dear Donyu,

you can find the atomic gross charges in the xyz output file, just after 
the coordinates, for every atom. This is a convention several programs 
understand.

What do you mean by ESP? The value of the electrostatic potential at the 
position of the atom?

Best regards,

Bálint

On 27.02.24 16:30, Lyu, Dongyu wrote:
> 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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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