An <i>Ab Initio</i> Electronic Structure Investigation of the Ground and Excited States of ScH<sup>+</sup>, YH<sup>+</sup>, and LaH<sup>+</sup>
Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large, correlation-consistent basis sets to investigate...
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| Format: | Article |
| Language: | English |
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MDPI AG
2025-06-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/11/2435 |
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