Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory

We present a method of fitting arbitrary functions to linear combinations of Gaussians. In particular, we discuss an adaptation of Prony’s method, or separation of exponentials, which allows us to automatically select appropriate exponents for these Gaussians. We then apply this technique to the selection of dealiasing sets for pseudospectral electron correlation methods. We show that it can successfully choose functions that generally improve the accuracy of pseudospectral correlation energies while reducing the size of the dealiasing set chosen. Q 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1300]1314, 1998