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 `__ · :doc:`Catalogue ` · :doc:`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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 :doc:`review register ` for the checks and decisions.