| Literature DB >> 30051296 |
Léa Brooke1, Alejandro Diaz-Marquez1, Stefano Evangelisti1, Thierry Leininger1, Pierre-François Loos1, Nicolas Suaud1, J A Berger2,3.
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.Keywords: Basis set; Distributed Gaussians; Quantum chemistry
Year: 2018 PMID: 30051296 DOI: 10.1007/s00894-018-3749-x
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810