CDTK
Contents:
Installation of CDTK
Example (GAMESSUS): Sampling initial conditions for a water molecule
Example (GAMESSUS): Excited H
2
O
+
in external electric field (BO+FSSH)
Example (GAMESSUS): Dynamics of H
2
+
Fewest Switches Surface Hopping.
Example (XMOLECULE): Dynamics of H
2
O
+
with a classical electron
Example (XMOLECULE): H
2
O exposed to x-ray pulse
Example (XMOLECULE): H
2
O
+
hole dynamics
Example (XMOLECULE): Liquid water (embedded QM/MM)
Description of file formats
CDTK
CDTK package
Subpackages
CDTK.Dynamics package
CDTK.Interfaces package
CDTK.Models package
CDTK.Tools package
Submodules
Module contents
CDTK
CDTK
CDTK package
CDTK.Models package
CDTK.Models.MDiabats module
View page source
CDTK.Models.MDiabats module
class
CDTK.Models.MDiabats.
MultDiabats
(
**
opts
)
[source]
Bases:
object
getCplMatrixElement
(
)
[source]
Interface of coupling matrix elements
getPotentialFunction
(
**
opts
)
[source]
Interface of potential