| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374358 | Chemical Physics | 2012 | 5 Pages |
Abstract
⺠This paper reports a MRCC study of the adiabatic singlet-triplet gap of the oxyallyl diradical.B. ⺠To get correct results, connected triples and size-extensive MRCC method are needed. ⺠The best result obtained at the MkCCSD(Tu)/cc-pVQZ level is in an excellent agreement with experiment.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Daniel Å imsa, OndÅej Demel, Kiran Bhaskaran-Nair, Ivan HubaÄ, Pavol Mach, JiÅÃ Pittner,