Basis Set Calculations of Heavy Atoms
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for electronic correlations in heavy atoms is a very difficult computational problem, and an optimization of the basis sets can reduce computational costs and increase final accuracy. Here, we prop...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-01-01
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| Series: | Atoms |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-2004/12/1/3 |