Abstract
We show that to obtain accurate potential curves by perturbing geminal-type wave functions, it is insufficient to restrict the geminals to their singlet-coupled states. Including triplet excited geminals to form four-electron singlets via the Serber coupling is essential to describe processes involving the simultaneous dissociation of two non-isolated single bonds.
| Original language | English |
|---|---|
| Pages (from-to) | 2960-2963 |
| Number of pages | 4 |
| Journal | Molecular Physics |
| Volume | 113 |
| Issue number | 19-20 |
| DOIs | |
| Publication status | Published - Oct 18 2015 |
Keywords
- geminals
- multi-reference theory
- triplet states
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry
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Cite this
Surján, P. R., Jeszenszki, P., & Szabados, Á. (2015). Role of triplet states in geminal-based perturbation theory. Molecular Physics, 113(19-20), 2960-2963. https://doi.org/10.1080/00268976.2015.1060366