Describing molecular potential energy surfaces using general functions

Thomsen, B.  

We present a method for using general fit basis functions for fitting molecular Potential energy surfaces (PES), the method allows for both linear and non-linear optimization of the functional form. It was found that by using Morse oscillators for fitting the PES of Imidazole (CNH) significantly fewer electronic structure calculations were needed for an accurate description of the PES. The method thus both allows for increased flexibility and computational savings when calculating the PES.