Distributed Gaussian orbitals for the description of electrons in an external potential.
J Mol Model
; 24(8): 216, 2018 Jul 26.
Article
em En
| 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.
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MEDLINE
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En
Ano de publicação:
2018
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Article