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 · Catalogue · 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 <method>_par_<gas>, <method>_perp_<gas>), and the experimental gamma_par column (reproduced, expt_<gas>). 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_<gas>). 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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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 review register for the checks and decisions.