pawlowski_2005#
F. Pawlowski, P. Jorgensen and C. Hattig, “Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3”, Adv. Quantum Chem. 48, 9 (2005)
Source record · Catalogue · Review register
DOI: 10.1016/s0065-3276(05)48002-8
Source kind: theory
Recorded technique: Coupled-cluster response theory: Cauchy moments S(k), k = -2 ... -10, for the hierarchy CCS, CC2, CCSD and CC3 (implemented here for CC3 with N^7 scaling), all electrons correlated, orbitals not relaxed, local Dalton; Dunning’s correlation-consistent basis sets with double diffuse augmentation: d-aug-cc-pV6Z for Ne and Ar, d-aug-cc-pV5Z for Kr (the largest available), pp. 16-20.
Materials in structured entries: Ar, Kr, Ne
Dataset quantities: cauchy_moment
Contents: 21 datasets; 0 formulas.
Curation notes#
The library records no volume; 48 is the volume in the DOI. Page numbers are the chapter’s (9-21; pdf page 1 = p. 9). All values in atomic units, S(k) = sum f_i E_i^k (k = -2 is the static polarizability).
Accuracy (pp. 18-20). Neon: ‘the CCSD/q-aug-cc-pV5Z level ... converged within 1%’ of the basis-set limit, the 6Z values ‘significantly less than 1%’ from it; for S(-2) the CC3 basis-set error is estimated at -0.005 au, correlation beyond CC3 -0.003 au (aug-cc-pVDZ FCI), relativity +0.004 au: net -0.004 au, ‘The effects not accounted for ... to a high degree cancel each other’; for |k| > 2 ‘it is difficult to estimate the accuracy’; the conclusion claims for Ne ‘accuracy comparable to the experimental results’. The CC3 first excitation energy of Ne (d-aug-cc-pV6Z) is 16.826 eV against the experimental 16.848 eV. Argon and krypton: ‘a more detailed investigation of the convergence in one-electron and N-electron space is required. The relativistic contribution to the Cauchy moments may also need to be taken into account’ (p. 20); no uncertainty is stated. For Kr the CC3 moments fall increasingly below the DOSD with |k| (S(-10) 11 % low), for Ar they straddle it (S(-2) +0.2 %, S(-10) -2.3 %).
The ‘Experiment’ columns are reproduced: DOSD, ref. [6] Kumar and Meath, Can. J. Chem. 63, 1616 (1985) (kumar_1985’s adopted moments); ‘Other’, ref. [30] (Ne, Chan et al., Phys. Rev. A 45, 1420 (1992): chan_1992_neon) and ref. [35] (Ar, Kr: chan_1992), neither of which prints Cauchy moments (the moments are presumably sums over their DOSDs, by whom is not said); and for k = -2, ref. [29] (Ne: Hohm and Kerl 1990, hohm_1990, whose Table 1 gives 0.39682 A^3 = 2.678 au at 632.99 nm, not the 2.663 printed here as a static value) or ref. [34] (Ar, Kr: U. Hohm, Mol. Phys. 81, 157 (1994), not in the library). Table 1 (CCSD basis-set convergence for Ne, aug- to q-aug-cc-pVXZ, X = D-6) is not extracted.
Krypton has no ab initio dispersion in the library yet (TC-94): cc3_Kr is the first, with the caveats above.
Recorded bibliographic identity status: VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents.
Datasets#
pawlowski_2005/cc3_Ne#
{
"id": "cc3_Ne",
"material": "Ne",
"file": "Ne/pawlowski_2005__cc3_Ne.csv",
"table": "tbl_1f9141ba155d",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "primary"
}
Table 2 (p. 18), d-aug-cc-pV6Z: CC3, the paper’s result. S(-2): the effects left out are estimated to net -0.004 au (p. 19).
pawlowski_2005/ccsd_Ne#
{
"id": "ccsd_Ne",
"material": "Ne",
"file": "Ne/pawlowski_2005__ccsd_Ne.csv",
"table": "tbl_1f9141ba155d",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 2 (p. 18), d-aug-cc-pV6Z: CCSD. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/cc2_Ne#
{
"id": "cc2_Ne",
"material": "Ne",
"file": "Ne/pawlowski_2005__cc2_Ne.csv",
"table": "tbl_1f9141ba155d",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 2 (p. 18), d-aug-cc-pV6Z: CC2. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/ccs_Ne#
{
"id": "ccs_Ne",
"material": "Ne",
"file": "Ne/pawlowski_2005__ccs_Ne.csv",
"table": "tbl_1f9141ba155d",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 2 (p. 18), d-aug-cc-pV6Z: CCS. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/dosd_Ne#
{
"id": "dosd_Ne",
"material": "Ne",
"file": "Ne/pawlowski_2005__dosd_Ne.csv",
"table": "tbl_1f9141ba155d",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1985"
]
}
Table 2 (p. 18), d-aug-cc-pV6Z: ‘Experiment, DOSD’, ref. [6].
pawlowski_2005/other_Ne#
{
"id": "other_Ne",
"material": "Ne",
"file": "Ne/pawlowski_2005__other_Ne.csv",
"table": "tbl_1f9141ba155d",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"chan_1992_neon"
]
}
Table 2 (p. 18), d-aug-cc-pV6Z: ‘Experiment, Other’, ref. [30], k = -4 ... -10. The cited paper prints no moments (see the source notes).
pawlowski_2005/other_s-2_Ne#
{
"id": "other_s-2_Ne",
"material": "Ne",
"file": "Ne/pawlowski_2005__other_s-2_Ne.csv",
"table": "tbl_1f9141ba155d",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1990"
]
}
Table 2 (p. 18), d-aug-cc-pV6Z: ‘Experiment, Other’, k = -2 only, ref. [29] (note c). 2.663 au is not in hohm_1990 (0.39682 A^3 = 2.678 au at 632.99 nm).
pawlowski_2005/cc3_Ar#
{
"id": "cc3_Ar",
"material": "Ar",
"file": "Ar/pawlowski_2005__cc3_Ar.csv",
"table": "tbl_5e1ed83a0b39",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "primary"
}
Table 3 (p. 19), d-aug-cc-pV6Z: CC3, the paper’s result. No accuracy stated; convergence and relativity not assessed (p. 20).
pawlowski_2005/ccsd_Ar#
{
"id": "ccsd_Ar",
"material": "Ar",
"file": "Ar/pawlowski_2005__ccsd_Ar.csv",
"table": "tbl_5e1ed83a0b39",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 (p. 19), d-aug-cc-pV6Z: CCSD. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/cc2_Ar#
{
"id": "cc2_Ar",
"material": "Ar",
"file": "Ar/pawlowski_2005__cc2_Ar.csv",
"table": "tbl_5e1ed83a0b39",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 (p. 19), d-aug-cc-pV6Z: CC2. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/ccs_Ar#
{
"id": "ccs_Ar",
"material": "Ar",
"file": "Ar/pawlowski_2005__ccs_Ar.csv",
"table": "tbl_5e1ed83a0b39",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 (p. 19), d-aug-cc-pV6Z: CCS. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/dosd_Ar#
{
"id": "dosd_Ar",
"material": "Ar",
"file": "Ar/pawlowski_2005__dosd_Ar.csv",
"table": "tbl_5e1ed83a0b39",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1985"
]
}
Table 3 (p. 19), d-aug-cc-pV6Z: ‘Experiment, DOSD’, ref. [6].
pawlowski_2005/other_Ar#
{
"id": "other_Ar",
"material": "Ar",
"file": "Ar/pawlowski_2005__other_Ar.csv",
"table": "tbl_5e1ed83a0b39",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"chan_1992"
]
}
Table 3 (p. 19), d-aug-cc-pV6Z: ‘Experiment, Other’, ref. [35], k = -4 ... -10. The cited paper prints no moments (see the source notes).
pawlowski_2005/other_s-2_Ar#
{
"id": "other_s-2_Ar",
"material": "Ar",
"file": "Ar/pawlowski_2005__other_s-2_Ar.csv",
"table": "tbl_5e1ed83a0b39",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"U. Hohm, Mol. Phys. 81, 157 (1994)"
]
}
Table 3 (p. 19), d-aug-cc-pV6Z: ‘Experiment, Other’, k = -2 only, ref. [34] (note c).
pawlowski_2005/cc3_Kr#
{
"id": "cc3_Kr",
"material": "Kr",
"file": "Kr/pawlowski_2005__cc3_Kr.csv",
"table": "tbl_64847cac1c91",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "primary"
}
Table 4 (p. 20), d-aug-cc-pV5Z: CC3, the paper’s result. No accuracy stated; convergence and relativity not assessed (p. 20).
pawlowski_2005/ccsd_Kr#
{
"id": "ccsd_Kr",
"material": "Kr",
"file": "Kr/pawlowski_2005__ccsd_Kr.csv",
"table": "tbl_64847cac1c91",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 4 (p. 20), d-aug-cc-pV5Z: CCSD. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/cc2_Kr#
{
"id": "cc2_Kr",
"material": "Kr",
"file": "Kr/pawlowski_2005__cc2_Kr.csv",
"table": "tbl_64847cac1c91",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 4 (p. 20), d-aug-cc-pV5Z: CC2. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/ccs_Kr#
{
"id": "ccs_Kr",
"material": "Kr",
"file": "Kr/pawlowski_2005__ccs_Kr.csv",
"table": "tbl_64847cac1c91",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 4 (p. 20), d-aug-cc-pV5Z: CCS. A lower level of the hierarchy, kept for comparison.
pawlowski_2005/dosd_Kr#
{
"id": "dosd_Kr",
"material": "Kr",
"file": "Kr/pawlowski_2005__dosd_Kr.csv",
"table": "tbl_64847cac1c91",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1985"
]
}
Table 4 (p. 20), d-aug-cc-pV5Z: ‘Experiment, DOSD’, ref. [6].
pawlowski_2005/other_Kr#
{
"id": "other_Kr",
"material": "Kr",
"file": "Kr/pawlowski_2005__other_Kr.csv",
"table": "tbl_64847cac1c91",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"chan_1992"
]
}
Table 4 (p. 20), d-aug-cc-pV5Z: ‘Experiment, Other’, ref. [35], k = -4 ... -10. The cited paper prints no moments (see the source notes).
pawlowski_2005/other_s-2_Kr#
{
"id": "other_s-2_Kr",
"material": "Kr",
"file": "Kr/pawlowski_2005__other_s-2_Kr.csv",
"table": "tbl_64847cac1c91",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"U. Hohm, Mol. Phys. 81, 157 (1994)"
]
}
Table 4 (p. 20), d-aug-cc-pV5Z: ‘Experiment, Other’, k = -2 only, ref. [34] (note c).
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.