Compact Vibrational Wave Functions via Linear Optimization

Abstract

We present a deterministic all-parameter optimization method based on analytic derivatives for vibrational wave functions in a separable product form represented in a distributed Gaussian basis. The optimization of the center and width parameters of the basis allows for compact wave function representations at a small basis size. We illustrate the approach by computing ground and excited vibrational states of anharmonic model systems and the 9-dimensional formic acid monomer.