Basis sets for the calculation of core-electron binding energies
Core-electron binding energies (CEBEs) computed within a !self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next...
| Main Authors: | , , |
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| Format: | Article |
| Published: |
Elsevier
2018
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| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/51136/ |