Journal of Physical Chemistry A, Vol.106, No.19, 4957-4960, 2002
Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates
We present a new algorithm for carrying out large-curvature tunneling (LCT) calculations. The new algorithm, called interpolated LCT (or ILCT) is based on interpolation by splines under tension. It is tested on five hydrogen-atom transfer reactions. We find that the cost of LCT calculations can be reduced by more than an order of magnitude.