Variational energies and the Fermi contact term for the low-lying states of lithium: Basis-set completeness
Bibliographic record
Abstract
Nonrelativistic energies for the low-lying states of lithium are calculated using the variational method in Hylleraas coordinates. Variational eigenvalues for the infinite nuclear mass case with up to 34 020 terms are $\ensuremath{-}7.478\phantom{\rule{0.16em}{0ex}}060\phantom{\rule{0.16em}{0ex}}323\phantom{\rule{0.16em}{0ex}}910\phantom{\rule{0.16em}{0ex}}147(1)$ a.u. for $1{s}^{2}2s{\phantom{\rule{0.16em}{0ex}}}^{2}\phantom{\rule{-0.16em}{0ex}}S$, $\ensuremath{-}7.354\phantom{\rule{0.16em}{0ex}}098\phantom{\rule{0.16em}{0ex}}421\phantom{\rule{0.16em}{0ex}}444\phantom{\rule{0.16em}{0ex}}37(1)$ a.u. for $1{s}^{2}3s{\phantom{\rule{0.16em}{0ex}}}^{2}\phantom{\rule{-0.16em}{0ex}}S$, $\ensuremath{-}7.318\phantom{\rule{0.16em}{0ex}}530\phantom{\rule{0.16em}{0ex}}845\phantom{\rule{0.16em}{0ex}}998\phantom{\rule{0.16em}{0ex}}91(1)$ a.u. for $1{s}^{2}4s{\phantom{\rule{0.16em}{0ex}}}^{2}\phantom{\rule{-0.16em}{0ex}}S$, $\ensuremath{-}7.410\phantom{\rule{0.16em}{0ex}}156\phantom{\rule{0.16em}{0ex}}532\phantom{\rule{0.16em}{0ex}}652\phantom{\rule{0.16em}{0ex}}41(4)$ a.u. for $1{s}^{2}2p{\phantom{\rule{0.16em}{0ex}}}^{2}\phantom{\rule{-0.16em}{0ex}}P$, and $\ensuremath{-}7.335\phantom{\rule{0.16em}{0ex}}523\phantom{\rule{0.16em}{0ex}}543\phantom{\rule{0.16em}{0ex}}524\phantom{\rule{0.16em}{0ex}}688(3)$ a.u. for $1{s}^{2}3d{\phantom{\rule{0.16em}{0ex}}}^{2}\phantom{\rule{-0.16em}{0ex}}D$. The selection of the minimum set of angular momentum configurations is discussed, with the $2P$ and $3D$ states as examples to demonstrate the impact of various configurations on the variational energies. It is shown by numerical example that the second spin function (i.e., coupled to form a triplet intermediate state) has no significant effect on either the variational energies or the spin-dependent Fermi contact term. Results of greatly improved accuracy for the Fermi contact term are presented for all the states considered.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".