Distributed Gaussian orbitals for the description of electrons in an external potential.

ABSTRACT

In this work, we demonstrate the viability of using distributed Gaussian orbitals as a basis set for the calculation of the properties of electrons subjected to an external potential. We validate our method by studying one-electron systems for which we can compare to exact analytical results. We highlight numerical aspects that require particular care when using a distributedGaussian basis set. In particular, we discuss the optimal choice for the distance between two neighboring Gaussian orbitals. Finally, we show how our approach can be applied to many-electron problems.