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 |
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Journal | Molecular Physics |
DOIs | |
Publication status | Accepted/In press - Jul 1 2015 |
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Keywords
- geminals
- multi-reference theory
- triplet states
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Biophysics
- Molecular Biology
Cite this
Role of triplet states in geminal-based perturbation theory. / Surján, P.; Jeszenszki, Péter; Szabados, A.
In: Molecular Physics, 01.07.2015.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Role of triplet states in geminal-based perturbation theory
AU - Surján, P.
AU - Jeszenszki, Péter
AU - Szabados, A.
PY - 2015/7/1
Y1 - 2015/7/1
N2 - 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.
AB - 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.
KW - geminals
KW - multi-reference theory
KW - triplet states
UR - http://www.scopus.com/inward/record.url?scp=84937783696&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84937783696&partnerID=8YFLogxK
U2 - 10.1080/00268976.2015.1060366
DO - 10.1080/00268976.2015.1060366
M3 - Article
AN - SCOPUS:84960403714
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
ER -