Knowledge Bank

Colbert and Sibert have investigated a class of coordinates, called the Variable Curvature Coordinates (VCC), in which the curvature of the coordinates for various model problems was varied to find the most separable representation $possible.1$ This work is now extended to $SO2$ and $H2O$. Using Distributed Gaussian Bassis sets, vibrational SCF and adiabatic eigenvalues are calculated as a function of the VCC in order examine the separability of the vibrational wavefunctions. The natural modals of the variational wavefunction are also constructed and provide an alternative means of describing the separability of the $coordinates.1$D. T. Colbert and E. L. Sibert III, J. Chem. Phy 91, 350 (1989)