Vibronic Coupling Hamiltonian

- VCHam -

Program Documentation

Graham Worth Christoph Cattarius Andreas Markmann
Simon Neville Christopher Robertson Sandra Gomez Rodriguez

VCHam is a set of programs 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

INF_TO_DB: Convert a VCTRANS .info file into a direct dynamics database

Back to Quantics Documentation