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.Dynamics package
CDTK.Dynamics.Models package
CDTK.Dynamics.Models.C2H2_3p module
View page source
CDTK.Dynamics.Models.C2H2_3p module
CDTK.Dynamics.Models.C2H2_3p.
grd
(
X
)
[source]
X[0],X[1],X[2] C_a X[3],X[4],X[5] C_b X[6],X[7],X[8] H_1 X[9],X[10],X[11] H_2
CDTK.Dynamics.Models.C2H2_3p.
pot
(
X
)
[source]
X[0],X[1],X[2] C_a X[3],X[4],X[5] C_b X[6],X[7],X[8] H_1 X[9],X[10],X[11] H_2