Flag BOUNDC


The HibridonTM code can determine energies and eigenvectors of weakly-bound states as well as scattering and photodissociation cross sections. This involves only a slight change in the methodology. To determine bound-state energies, set

This will invoke a variational calculation of all bound-state levels using the distributed Gaussian method of I. P. Hamilton and J. C. Light [J. Chem. Phys. 84, 306 (1986)]. The R-dependence of the wavefunction will be expanded in a set of Gaussian functions

.  

This set of functions is defined by several of the Hibridon input parameters, as follows:

Reasonable starting values for these parameters are: If the flag CSFLAG is .TRUE., then a bound-state calculation will be carried out within the centrifugal decoupling approximation including only channels for which the projection of the total angular momentum along R is equal to
If BOUNDC = .FALSE. (the default), then a scattering or photodissociation calculation is performed
Go to:
Flags | Bound states | A sample bound state calculation | Hibridon Help