rice_1992_neon ============== J\. E\. Rice, G\. E\. Scuseria, T\. J\. Lee, P\. R\. Taylor and J\. Almlof, "Connected triple excitations in coupled\-cluster calculations of hyperpolarizabilities\: neon", Chem\. Phys\. Lett\. 191, 23 \(1992\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1016/0009\-2614\(92\)85362\-e `__ **Source kind:** theory **Recorded technique:** Finite\-field SCF, MP2, CCSD, CCSD \+ T\(CCSD\), CCSD\(T\) and full CCSDT energies of neon \(fields 0\-0\.020 a\.u\., fitted to a sixth\-order polynomial\) in the ANO basis C = \[4\+1\+1s 3\+1\+1p 2\+1\+1d 1\+1f\] with diffuse sets up to \(3s3p2d3f2g\), and in the uncontracted \(13s8p8d4f\) basis with core correlation \(manuscript pp\. 5\-6\); CCSDT by Scuseria's program as the benchmark for \(T\)\. Static values; the dynamic ESHG and dc Kerr values combine the static best estimate with MP2 frequency\-dependent corrections \(rice\_1992\)\. **Materials in structured entries:** Ne **Dataset quantities:** hyperpolarizability **Contents:** 4 datasets; 0 formulas. Curation notes -------------- IDENTITY\. The library first held this document as Unverified\_bb10c94322e6 \(observed title only\); during this extraction \(2026\-09\-26\) it was validated and renamed Rice\_1992\_ConnectedTripleExcitations\: Chem\. Phys\. Lett\. 191, 23\-28 \(1992\), DOI 10\.1016/0009\-2614\(92\)85362\-e, document version 'preprint' \(the typed manuscript, 12 pages, file Connected\_triple\_excitations\_in\_coupled\.pdf\)\. This agrees with the identification made from rice\_1992 \(Ref\. 5, 'Chem\. Phys\. Lett\. \(in press\)'\) and Shelton and Rice 1994 \(Ref\. 170\)\. The page numbers below are the manuscript's \(pdf pages\), not the journal's; the published text was not compared\. DEFINITION \(p\. 6\)\: 'E\(F\) = E\_0 \- \(1/2\) alpha F^2 \- \(1/4\!\) gamma F^4 \- \(1/6\!\) epsilon F^6', static field F \(Buckingham\)\: gamma is the static Taylor\-series \(T\) value\. Process static, part electronic, atomic units, nonrelativistic\. Fit error in gamma below 0\.2 a\.u\. for the correlated values \(p\. 6\)\. TABLE 1 \(p\. 12, image checked\)\: dataset table1 \(21 rows\)\. A TEXT\-TABLE INCONSISTENCY\: the text says 'The CCSDT gamma value of 110\.9 a\.u\. in this basis \[C \+ \(2s2p1d2f\)\] is in very good agreement with that from the CCSD\(T\) method \(111\.2 a\.u\.\)' \(p\. 6\), while the table prints CCSD\(T\) 110\.9 and CCSDT 111\.2\. The table is consistent with CCSD\(T\) 111\.0 in the next basis \(the two bases give 'essentially identical' results, p\. 6\), so the text has probably swapped them; the table is recorded as printed \(TC\-245\)\. BEST ESTIMATE \(pp\. 7, 9\)\: 'Our best computed CCSD\(T\) value for gamma of neon, including the effects of multiple sets of diffuse s, p, d and f functions and of core correlation, is 109\.8 a\.u\. After incorporating corrections for diffuse g functions and a more complete treatment of triple excitations our best estimate is 110 a\.u\. with an error estimate of 3 a\.u\.' The uncertainty is 'almost entirely due to uncertainty in the estimated contribution of connected quadruple \(and higher\) excitations' \(p\. 7\)\. Dataset best \(check\)\. This REVISES Taylor et al\. 1989's neon values \(the manuscript's Ref\. 4 cites that paper with a correction, 'Chem\. Phys\. Lett\. xxx, xxx \(1991\)'\), which rice\_1991 still quotes as 119 \+\- 4\: see rice\_1991's excluded Ne datasets\. DYNAMIC VALUES \(pp\. 8\-9\)\: 'combined the MP2 frequency\-dependent corrections \[Ref\. 26\: J\. E\. Rice, J\. Chem\. Phys\., submitted = rice\_1992\] for gamma\(\-2w; w, w, 0\) of neon with our best estimate for the static value'\: 112 \+\- 3 \(1319 nm\), 113 \+\- 3 \(1064 nm\), 124 \+\- 4 \(514\.5 nm\), and gamma^K\(\-w; w, 0, 0\) 113 \+\- 3 at 632\.8 nm\. The same numbers are in rice\_1992 \(datasets best\_eshg\_Ne, best\_dc\_kerr\_Ne\), which computes the MP2 dispersion\: recorded there, not again here\. REPRODUCED VALUES\. Shelton's revised static estimate '108 \+\- 2 a\.u\.' \(Ref\. 21, personal communication and ACS meeting, August 1991\), which 'differs from his earlier static value of 119 \+\- 2 due to his discovery of a systematic error in some of the measurements' \(p\. 7\)\: dataset shelton\_static \(reproduced\)\. Other theory \(pp\. 7\-8\)\: Maroulis and Thakkar's CCD\+ST\(CCD\) 114 \+\- 9 \(Chem\. Phys\. Lett\. 156, 87 \(1989\)\), Chong and Langhoff's CCSD\(T\) 111\.0 \(J\. Chem\. Phys\. 93, 570 \(1990\)\), Jensen et al\.'s RAS\-SCF 108 \+\- 5\: dataset other\_theory \(reproduced\)\. The experimental ESHG values 111\.1 \+\- 0\.8 \(1319 nm\), 109\.9 \+\- 0\.5 \(1064 nm\) and 122\.2 \+\- 0\.5 \(514\.5 nm\) and the dc Kerr 101 \+\- 8 \(632\.8 nm, Buckingham and Dunmur, cited here correctly as Trans\. Faraday Soc\. 64, 1776 \(1968\) = buckingham\_1968\) are recorded in rice\_1992, not again\. The linear polarizability \(best 2\.677 \+\- 0\.015 a\.u\., p\. 8\) is linear data, not extracted\. **Recorded bibliographic identity status:** VALIDATED\_WITH\_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- rice\_1992\_neon/table1 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table1", "material": "Ne", "file": "Ne/rice_1992_neon__table1.csv", "table": "tbl_b31243b9ed05", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table 1\: static gamma of neon by basis and method \(basis C of the text with diffuse sets; the uncontracted \(13s8p8d4f\) \+ \(3s3p2d3f\) basis with 8 electrons correlated, rows ' \[8e\]', and with all 10, rows ' \[10e\]'\)\. Printed CCSD\(T\) 110\.9 and CCSDT 111\.2 in basis C \+ \(2s2p1d2f\)\: the text states them the other way round \(source notes\)\. rice\_1992\_neon/best ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best", "material": "Ne", "table": "text", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } 1 inline points in the source record. pp\. 7 and 9\: the best estimate of the static gamma of neon, 110 a\.u\. with 'an error estimate of 3 a\.u\.' \(CCSD\(T\) 109\.8 with diffuse g and higher\-excitation corrections\); level not stated\. Also the abstract\: 'Our best estimate for gamma\_0 of 110 \+\- 3 a\.u\.'\. rice\_1992\_neon/shelton\_static ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "shelton_static", "material": "Ne", "table": "text", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "D. P. Shelton, personal communication and work presented at the North American Chemical Congress (ACS), August 1991 (Ref. 21); published as the corrected neon dispersion (shelton_1992)" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } 1 inline points in the source record. p\. 7\: 'Shelton's most recent estimate of 108 \+\- 2 a\.u\. based on extrapolation of electric\-field\-induced second harmonic generation values', replacing his 119 \+\- 2 \(shelton\_1990\)\. Static extrapolation of ESHG relative to He\. rice\_1992\_neon/other\_theory ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "other_theory", "material": "Ne", "table": "text", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "G. Maroulis and A. J. Thakkar, Chem. Phys. Lett. 156, 87 (1989)", "D. P. Chong and S. R. Langhoff, J. Chem. Phys. 93, 570 (1990)", "H. J. Aa. Jensen, P. Jorgensen, H. Hettema and J. Olsen, Chem. Phys. Lett. (in press; Chem. Phys. Lett. 187, 387 (1991) per rice_1992)" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } 3 inline points in the source record. pp\. 7\-8\: 'Maroulis and Thakkar's estimate of 114 \+\- 9 a\.u\. based on \.\.\. CCD\+ST\(CCD\)', 'Chong and Langhoff's CCSD\(T\) value of 111\.0 a\.u\.', '108 \+\- 5 a\.u\. from the restricted active space self\-consistent field calculations of Jensen and co\-workers'\. Static\. Formulas -------- No formulas are recorded. Corrections ----------- No dataset errata are recorded in this source record. Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the :doc:`review register ` for the checks and decisions.