----------------             Supporting Material README          ----------------
----------------  Applications of Quantum Dynamics in Chemistry -----------------
----- Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, and Andre Nauts --------
----------------            Lectures Notes in Chemistry        ------------------



mctdh84.12:  the MCTDH program package version 84.12.
mctdh84.12/install/install_mctdh : MCTDH installation script. 
See the mctdh84.12/install/README file and section 9.6 "Installing
MCTDH" in the book.

----------------------------------------------------------------------------------

addsurf: directory including several potential energy surfaces,
for instance h2o.f  needed for Lab-session I in the book
(see section 9.7 in the book: "Lab-session I H2O, computing vibrational
eigenstates, (J = 0)").

----------------------------------------------------------------------------------

lab-inputs: input files for the Lab-sessions

In each sub-directory, the list of the commands for the
lab-session is given in the commands file.

Sub-directories:

lab-inputs/relax:  input files for section 
9.7 in the book ("Lab-session I H2O, computing vibrational
eigenstates, (J = 0)").
lab-inputs/relax/run-rlx: script to run the commands. 

lab-inputs/propagate: input files for section 9.7.1 in the
book ("H2O:  Wave packet propagation (J = 0)").
lab-inputs/run-prop: script to run the commands.

lab-inputs/rlxJ: input files for section 9.7.2 in the book
("H2O: Computing ro-vibrational eigenstates with J > 0").
lab-inputs/rlxJ/run-rlxJ: script to run the commands.

lab-inputs/NOCl: input files for section 10.3 in the book
("Lab-session II: Photodissociation of NOCl").

lab-inputs/reaction: input files for section 11.4 in the 
book ("Lab-session III: Reactive scattering: D + H2
--> DH + H").

lab-inputs/butatriene: input files for section 12.6.1 
("Photoionisation spectrum of butatriene" in Lab-session IV)
lab-inputs/butatriene/cros-script: script to run the commands.

lab-inputs/pyrazine: input files for section 12.6.2
("Photoionisation spectrum of pyrazine" in Lab-session IV)

lab-inputs/control: input files for section 13.7
("Lab-session V: Coherent control by laser pulses").
lab-inputs/control/NHD2/enh_tun: input files for section 13.7.1
("Enhancement of tunneling in NHD2").
lab-inputs/control/NHD2/cdt_qr: input files for section 13.7.2
("Destruction of tunneling in NHD2: quasiresonant regime").
 lab-inputs/control/NHD2/cdt_nr: input files for section 13.7.3
("Destruction of tunneling in NHD2: non-resonant regime").
lab-inputs/control/Stark_pyrazine: input files for section 13.7.4
("Control of the pipi* excitation of pyrazine by Stark effect").
 
------------------------------------------------------------------- 





