1.
J Mol Model
; 24(8): 216, 2018 Jul 26.
Article
in English
| MEDLINE
| ID: mdl-30051296
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.