Welcome to CDTK’s documentation!

CDTK is a mixed quantum-classical dynamics code implementing different methodologies to investigate chemical processes. Currently available is an implementation of Tully’s Fewest Switches Surface Hopping.

CDTK can be interfaced with different electronic structure programs to obtain gradients, etc. Currently available is an interface to XMOLECULE and GamessUS.

CDTK has been mainly developed by Oriol Vendrell, Ralph Welsch, and Ludger Inhester with contributions from different members of the CFEL-DESY Theory division. See the file CREDITS.md for a list of people, who contributed.

---

Contents:

• Installation of CDTK
  • Requirements
  • Installation Instructions
• Example (GAMESSUS): Sampling initial conditions for a water molecule
  • Preparation
  • Running
  • Input file
  • Output results
• Example (GAMESSUS): Excited H₂O⁺ in external electric field (BO+FSSH)
  • Preparation
  • Run the BO dynamics
  • Details of the Inputfile
  • Output data
  • Running the dynamics using fewest switches surface hopping
  • Run the FSSH dynamics
  • Output data
  • Further example
• Example (GAMESSUS): Dynamics of H₂⁺ Fewest Switches Surface Hopping.
  • Preparation
  • Running
  • Details of the Inputfile
  • Output data
• Example (XMOLECULE): Dynamics of H₂O⁺ with a classical electron
  • Preparation
  • Running
  • Details of the Inputfile
  • Output data
• Example (XMOLECULE): H₂O exposed to x-ray pulse
  • Preparation
  • Details of the Inputfile input_gs
  • Running ground state dynamics
  • Output data for ground state dynamics
  • Details of the Inputfile input_core
  • Running the decaying core ionized dynamics
  • Output data for core-ionized state dynamics
  • Details of the Inputfile input_pulse
  • Running the dynamics: water exposed to intense x-ray pulse
  • Output data: water exposed to intense x-ray pulse
  • Details of the Inputfile input_pulse_fixed
  • Details of the Inputfiles for Hartree-Fock and Gaussian orbital sets
• Example (XMOLECULE): H₂O⁺ hole dynamics
  • Preparation
  • Details of the Inputfile input_hole_gto
  • Running hole-state dynamics
  • Output data for hole-state dynamics
  • Details of the Inputfile input_cis
  • Running the FSSH CIS excited-state trajectory
  • Output data for FSSH CIS excited-state trajectory
  • Details of the Inputfile for trivial crossing detection
  • Running the dynamics: detection of trivial crossings
  • Output data: detection of trivial crossings
• Example (XMOLECULE): Liquid water (embedded QM/MM)
  • Preparation
  • Details of the Inputfile input_gs_embedding
  • Running ground-state dynamics
  • Output data for ground-state dynamics
  • Details of the inputfile for ionized-state dynamics
  • Running ionized-state dynamics
  • Output data for ionized-state dynamics
  • Details of the inputfile for excited-state dynamics
  • Running the excited-state trajectory
  • Output data for the excited-state trajectory
  • Electrostatic embedding
• Description of file formats
  • atomlist
  • atommass
  • atomnums
  • atompos
  • atomvel
  • R.log
  • V.log
  • E.log
  • V_ad.log
  • V_cross.log
  • S.log
  • P.log
  • C.log
  • Switch.log
  • NAC.log
  • trivialCrossings.log
  • field.log
  • seed.log
  • occupation.log
  • charge.log
  • partial.log
  • pulse.log
  • event.log
  • topol
• CDTK
  • CDTK package
    • Subpackages
      • CDTK.Dynamics package
      • CDTK.Interfaces package
      • CDTK.Models package
      • CDTK.Tools package
    • Submodules
      • CDTK.an_absorptionCS module
      • CDTK.an_coord module
      • CDTK.an_coreEnergies module
      • CDTK.an_getHessian module
      • CDTK.an_plt_rho1D module
      • CDTK.an_plt_rho2D module
      • CDTK.an_runall module
      • CDTK.an_traj2vtf module
      • CDTK.an_waterGeom module
      • CDTK.analyze module
      • CDTK.cdtk2hdf5 module
      • CDTK.cdtk2xyz module
      • CDTK.gmx2cdtk module
      • CDTK.gmxtopol2ffclass module
      • CDTK.xmodel module
      • CDTK.xpyder module
      • CDTK.xsample module
    • Module contents

Indices and tables

• Index

• Module Index

• Search Page