We have investigated bounds failure in calculations using Gaussian basis sets for the solution of the one&ctron Dirac equation "+ for the 2~~~~ state of Hg . We show that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. We also
Variational solution of the dirac equation within a multicentre basis set of gaussian functions
β Scribed by Franz Mark; Bans Lischka; Franz Rosicky
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 553 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0009-2614
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