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

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


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


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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