host_2005 ========= S\. Host, P\. Jorgensen, A\. Kohn, F\. Pawlowski, W\. Klopper and C\. Hattig, "Frequency\-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3", J\. Chem\. Phys\. 123, 094303 \(2005\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1063/1\.2008211 `__ **Source kind:** theory **Recorded technique:** Coupled\-cluster cubic response \(CCS, CC2, CCSD, CC3; DALTON\) for the ESHG gamma\_par and gamma\_perp of Ne, Ar, Kr in n\-aug\-cc\-pVXZ basis sets \(production t\-aug\-cc\-pV5Z; Ne, Ar all electrons correlated, Kr with a 1s\-3p frozen core\), benchmarked against full CI \(LUCIA\) in d\-aug\-cc\-pVDZ \(valence electrons only\); scalar relativistic corrections by direct perturbation theory \(Klopper et al\.\), in t\-aug\-cc\-pCVXZ and uncontracted bases \(pp\. 094303\-2, \-3\)\. **Materials in structured entries:** Ar, Kr, Ne **Dataset quantities:** hyperpolarizability **Contents:** 30 datasets; 0 formulas. Curation notes -------------- Identity\: pdf page 1 is the publisher's cover; pages 094303\-1 to \-10 = pdf pages 2\-11\. Page numbers below are the article's\. QUANTITIES \(p\. 094303\-2\)\: the isotropic ESHG components gamma\_par\(\-2w; w, w, 0\) = \(1/15\) sum \(gamma\_xxyy \+ gamma\_xyyx \+ gamma\_xyxy\) and gamma\_perp = \(1/15\) sum \(2 gamma\_xyyx \- gamma\_xxyy\); for atoms gamma\_par = gamma\_zzzz and gamma\_perp = gamma\_zxxz, and in the static limit gamma\_zzzz = 3 gamma\_zzxx \(Eqs\. 1\-5\)\. Process eshg, components parallel and perpendicular\. The expansion convention is not written out; the values are response functions compared directly with Shelton's ESHG gammas \(Shelton and Rice's T convention\) and their static limits are the usual fourth energy derivative \(compare rice\_1991\)\: convention T\. Atomic units\. Part electronic \(atoms\)\. Nonrelativistic unless stated\. FREQUENCIES\: omega = 0\.042 823 a\.u\. \(1064\.0 nm\), 0\.088 559 \(514\.5 nm\) and 0\.093 368 \(488\.0 nm\) \(p\. 094303\-2\)\: vacuum wavelengths \(45\.5634 / 514\.5 = 0\.088 558\)\. Tables V and X print the second frequency as 0\.088 558\. DATASETS \(Tables II, VI, XI, t\-aug\-cc\-pV5Z, images checked\)\: gamma\_par and gamma\_perp for CCS, CC2, CCSD, CC3 \(datasets \\_par\_\, \\_perp\_\\), and the experimental gamma\_par column \(reproduced, expt\_\\)\. CC3 is the paper's method; CCS and CC2 are 'not reliable enough for any quantitative assertion' \(p\. 094303\-3\)\. ACCURACY AND BEST ESTIMATES \(text; datasets best\_\\)\. Ne\: CC3/t\-aug\-cc\-pV5Z static 108\.0 is 'about 0\.97 a\.u\. above the CC3 basis set limit', relativity \+0\.58, beyond\-CC3 correlation \-0\.17 \(FCI benchmark\)\: best estimate 107\.4 a\.u\. \(abstract; 108\.0 \- 0\.97 \+ 0\.58 \- 0\.17 = 107\.44\); the CC3/t\-aug\-cc\-pV5Z values 'should therefore reproduce the experimental results with an uncertainty of about 0\.5 %' at all frequencies \(p\. 094303\-4\)\. Ar\: basis error \-19 \(Table IV, 56\-extrapolation\), correlation \-3, relativity \+9 \(Table VII, CC3 \+8\.90 to \+8\.92\)\: 'Our best estimate is thus 1159 a\.u\.' \(p\. 094303\-6\); the frequency\-dependent CC3 values 'may be expected to have an accuracy similar to the one for the static limit' \(about 13 a\.u\. too high\)\. Kr\: basis\-set error '50\-100 a\.u\. above the basis set limit' at t\-aug\-cc\-pV5Z, cancelling the relativistic correction \(Table XII, CCSD/uncontracted\: \+29\.3, \+33\.9, \+57\.8, \+62\.9 a\.u\. at the four frequencies, image checked\), so 'the CC3/t\-aug\-cc\-pV5Z results' are used directly\: 2589 a\.u\. static \(pp\. 094303\-8, \-9\)\. No uncertainty is stated for the best estimates themselves\. NOT EXTRACTED \(summarised\)\: Tables I, V, X \(FCI in d\-aug\-cc\-pVDZ, recovering only 70\-80 % of gamma, and the CC deviations from it\: CC3 within 0\.3 % \(Ne, Ar\) and 0\.5 % \(Kr\)\); Tables III, IV, VIII, IX \(basis\-set convergence of the static gamma\: Ar CCSD 1157\.1 at q\-aug\-cc\-pV6Z, CC3 correlation extrapolated 192\.3 \+ SCF 960\.7 = 1153 limit; Kr CCSD 2602\.1 at q\-aug\-cc\-pV5Z\)\. Earlier values quoted \(p\. 094303\-2\)\: Pawlowski et al\. CC3 t\-aug\-cc\-pV6Z Ne 107\.77; Soldan et al\. CCSD\(T\) Ne 106\.5, Ar 1186\.6 \(t\-aug\-cc\-pV6Z\), Kr 2690 \(t\-aug\-cc\-pV5Z\); Hattig and Jorgensen CCSD q\-aug\-cc\-pV5Z Ne 110\.2, Ar 1179\.0; Nakajima and Hirao relativistic corrections \+0\.6 \(Ne\), \+9 \(Ar\), \+28 \(Kr\) a\.u\. The ratios gamma\_par / gamma\_perp \(Eq\. 6, Figs\. 1, 2, 5, 8\) are figures only\: the authors conclude the measured ratios of Ne and Kr are flawed \(p\. 094303\-9\)\. EXPERIMENTAL COLUMN \(reproduced\)\: Ne 'From Refs\. 24 and 25' \(Shelton 1990 = shelton\_1990; Shelton and Donley, Chem\. Phys\. Lett\. 195, 591 \(1992\) = shelton\_1992\); Ar 'From Refs\. 24 and 21' \(shelton\_1990; Mizrahi and Shelton, Phys\. Rev\. A 31, 3145 \(1985\), not in the library\); Kr 'From Refs\. 24 and 22' \(shelton\_1990; Shelton, J\. Chem\. Phys\. 84, 404 \(1986\) = shelton\_1986\_krxe\)\. Which row comes from which reference is not stated\. Note Ar static '1167 \+\- 20' here against '1167 \+\- 6' in rice\_1991\. **Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- host\_2005/ccs\_par\_Ne ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccs_par_Ne", "material": "Ne", "file": "Ne/host_2005__ccs_par_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, CCS/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccs\_perp\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccs_perp_Ne", "material": "Ne", "file": "Ne/host_2005__ccs_perp_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table II, CCS/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc2\_par\_Ne ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc2_par_Ne", "material": "Ne", "file": "Ne/host_2005__cc2_par_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, CC2/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc2\_perp\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc2_perp_Ne", "material": "Ne", "file": "Ne/host_2005__cc2_perp_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table II, CC2/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccsd\_par\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccsd_par_Ne", "material": "Ne", "file": "Ne/host_2005__ccsd_par_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, CCSD/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccsd\_perp\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccsd_perp_Ne", "material": "Ne", "file": "Ne/host_2005__ccsd_perp_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table II, CCSD/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc3\_par\_Ne ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc3_par_Ne", "material": "Ne", "file": "Ne/host_2005__cc3_par_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, CC3/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. Nonrelativistic; see the source notes for the estimated basis, correlation and relativistic corrections\. host\_2005/cc3\_perp\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc3_perp_Ne", "material": "Ne", "file": "Ne/host_2005__cc3_perp_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table II, CC3/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. Nonrelativistic; see the source notes for the estimated basis, correlation and relativistic corrections\. host\_2005/expt\_Ne ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Ne", "material": "Ne", "file": "Ne/host_2005__expt_Ne.csv", "table": "tbl_91f67ab85870", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "shelton_1990", "shelton_1992" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II 'Expt\.' \(footnote a\)\: experimental ESHG gamma\_par \(static row\: Shelton's extrapolation\), placed at the table's frequencies\. Uncertainty as printed, level not stated\. host\_2005/ccs\_par\_Ar ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccs_par_Ar", "material": "Ar", "file": "Ar/host_2005__ccs_par_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table VI, CCS/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccs\_perp\_Ar ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccs_perp_Ar", "material": "Ar", "file": "Ar/host_2005__ccs_perp_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table VI, CCS/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc2\_par\_Ar ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc2_par_Ar", "material": "Ar", "file": "Ar/host_2005__cc2_par_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table VI, CC2/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc2\_perp\_Ar ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc2_perp_Ar", "material": "Ar", "file": "Ar/host_2005__cc2_perp_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table VI, CC2/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccsd\_par\_Ar ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccsd_par_Ar", "material": "Ar", "file": "Ar/host_2005__ccsd_par_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table VI, CCSD/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccsd\_perp\_Ar ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccsd_perp_Ar", "material": "Ar", "file": "Ar/host_2005__ccsd_perp_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table VI, CCSD/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc3\_par\_Ar ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc3_par_Ar", "material": "Ar", "file": "Ar/host_2005__cc3_par_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table VI, CC3/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. Nonrelativistic; see the source notes for the estimated basis, correlation and relativistic corrections\. host\_2005/cc3\_perp\_Ar ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc3_perp_Ar", "material": "Ar", "file": "Ar/host_2005__cc3_perp_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table VI, CC3/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. Nonrelativistic; see the source notes for the estimated basis, correlation and relativistic corrections\. host\_2005/expt\_Ar ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Ar", "material": "Ar", "file": "Ar/host_2005__expt_Ar.csv", "table": "tbl_1441d7637357", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "shelton_1990", "V. Mizrahi and D. P. Shelton, Phys. Rev. A 31, 3145 (1985)" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table VI 'Expt\.' \(footnote a\)\: experimental ESHG gamma\_par \(static row\: Shelton's extrapolation\), placed at the table's frequencies\. Uncertainty as printed, level not stated\. host\_2005/ccs\_par\_Kr ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccs_par_Kr", "material": "Kr", "file": "Kr/host_2005__ccs_par_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table XI, CCS/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccs\_perp\_Kr ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccs_perp_Kr", "material": "Kr", "file": "Kr/host_2005__ccs_perp_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table XI, CCS/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc2\_par\_Kr ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc2_par_Kr", "material": "Kr", "file": "Kr/host_2005__cc2_par_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table XI, CC2/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc2\_perp\_Kr ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc2_perp_Kr", "material": "Kr", "file": "Kr/host_2005__cc2_perp_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table XI, CC2/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccsd\_par\_Kr ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccsd_par_Kr", "material": "Kr", "file": "Kr/host_2005__ccsd_par_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table XI, CCSD/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/ccsd\_perp\_Kr ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "ccsd_perp_Kr", "material": "Kr", "file": "Kr/host_2005__ccsd_perp_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table XI, CCSD/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. host\_2005/cc3\_par\_Kr ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc3_par_Kr", "material": "Kr", "file": "Kr/host_2005__cc3_par_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table XI, CC3/t\-aug\-cc\-pV5Z ESHG gamma\_par at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. Nonrelativistic; see the source notes for the estimated basis, correlation and relativistic corrections\. host\_2005/cc3\_perp\_Kr ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cc3_perp_Kr", "material": "Kr", "file": "Kr/host_2005__cc3_perp_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "perpendicular" } } Table XI, CC3/t\-aug\-cc\-pV5Z ESHG gamma\_perp at omega = 0 \(static\) and 0\.042823, 0\.088559, 0\.093368 a\.u\. \(1064\.0, 514\.5, 488\.0 nm\)\. Nonrelativistic; see the source notes for the estimated basis, correlation and relativistic corrections\. host\_2005/expt\_Kr ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Kr", "material": "Kr", "file": "Kr/host_2005__expt_Kr.csv", "table": "tbl_51b4b06ed8e7", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "shelton_1990", "shelton_1986_krxe" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table XI 'Expt\.' \(footnote a\)\: experimental ESHG gamma\_par \(static row\: Shelton's extrapolation\), placed at the table's frequencies\. Uncertainty as printed, level not stated\. host\_2005/best\_Ne ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_Ne", "material": "Ne", "table": "text", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } 1 inline points in the source record. Best estimate of the static gamma\_0 \(relativistic, basis\-set limit\), abstract and p\. 094303\-4\: CC3/t\-aug\-cc\-pV5Z 108\.0 minus 0\.97 \(basis limit\) plus 0\.58 \(relativity\) minus 0\.17 \(beyond CC3\)\. No uncertainty stated\. host\_2005/best\_Ar ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_Ar", "material": "Ar", "table": "text", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } 1 inline points in the source record. Best estimate of the static gamma\_0 \(relativistic, basis\-set limit\), abstract and p\. 094303\-6\: CC3/t\-aug\-cc\-pV5Z 1172\.4 with basis error \-19, correlation error \-3 and relativity \+9\. No uncertainty stated\. host\_2005/best\_Kr ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_Kr", "material": "Kr", "table": "text", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } 1 inline points in the source record. Best estimate of the static gamma\_0 \(relativistic, basis\-set limit\), abstract and p\. 094303\-9\: CC3/t\-aug\-cc\-pV5Z 2589\.0 taken directly \(basis error and relativistic correction cancel\)\. No uncertainty stated\. 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.