Vibronic Coupling
Hamiltonian
-
VCHam -
Program
Documentation
Version 1.1 Jan 2004
| Graham Worth |
Christoph Cattarius |
Andreas Markmann |
VCHam is a program to parameterise a vibronic-coupling
Hamiltonian.
The VCHAM programs
About
VCPNT: Calculating the
Information
VCTRANS: Setting up a
Database
VCHFIT: Fitting the
Parameters
VCPLOT: Plotting the
Results
The code
Alternative
Coordinate Systems
Model
dipole and polarisability surfaces
within the VCHAM
framework
About
LMTRANS: Transforming the dipole
matrix and polarisability tensor to the diabatic
representation
LMFIT: Fitting to the diabatic
dipole and polarisability surfaces
LMPLOT: Plotting the
Results
Examples
Auxiliary Programs
XCURL: Evaluating the extended
curl equation
VCSRF: Transformations of the VCHAM potential
VCMIN: Geometry optimisations on the VCHAM potentials
VCEXTRACT: Printing of the VCHAM parameters
VCROTATION: Calculating the Duschinsky rotation matrix
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