christodouleas_2009

C. Christodouleas, D. Xenides and T. E. Simos, “Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) molecules”, J. Comput. Chem. 31, 412 (2010)

Source record · Catalogue · Review register

DOI: 10.1002/jcc.21328

Source kind: theory

Recorded technique: Finite-field (fields F, 2F, 4F, F = 0.005 a.u.) SCF, MP2-MP4, CCSD, CCSD(T) and 31 density functionals (Gaussian03) for the static mu, alpha, beta, gamma of O3 (open and ring), SO2 and XY2 molecules; O3 basis [7s5p4d1f] (147 GTFs, Ahlrichs substrate with Maroulis-type augmentation); experimental O3 geometry (Tanaka and Morino); a pattern-recognition (minimum spanning tree) ranking of the functionals.

Materials in structured entries: O3

Dataset quantities: hyperpolarizability

Contents: 6 datasets; 0 formulas.

Curation notes

The library records the year as 2009 (online publication); the volume is J. Comput. Chem. 31 (2010), pp. 412-420 (citation.bib). Curated species: O3 only (SO2, H2O, F2O, Cl2O, H2S, F2S, Cl2S are not curated; the ring D3h ozone is not the gas’s ground state).

DEFINITIONS (Eq. 1): E = E0 - mu F - (1/2!) alpha F F - (1/3!) beta F F F - (1/4!) gamma F F F F (Buckingham): static T convention. Mean gamma-bar = (1/5)(gamma_xxxx + gamma_yyyy + gamma_zzzz + 2 gamma_xxyy + 2 gamma_yyzz + 2 gamma_zzxx) (Eq. 4). Molecule in the xz plane, z the C2 axis (as maroulis_1999). Table 2’s last column is headed gamma_xxzz (= gamma_zzxx for a static tensor).

DATASETS (Table 2, image checked): the six static gamma components of open O3 by CCSD(T) and the ‘worst’ (mPW1PW91) and ‘best’ (B2PLYP) density functionals (rows). The mean gamma-bar is not printed; from the CCSD(T) components (4026 + 1099 + 2065 + 2 (982 + 540 + 1059))/5 = 2470 a.u. (computed here), against maroulis_1999’s CCSD(T)/[7s5p4d2f] 2642 and naves_2011’s CCSD(T)/d-aug-cc-pVTZ 2710: gamma_xxxx (4026 here, 4768 and 8756 there) carries the spread. Electronic, clamped nuclei. No uncertainty stated. The MP series and the other functionals are only in the Supporting Information (not in the library). The alpha components (CCSD(T) 31.46, 12.01, 14.53) are linear data, not extracted. Table 1 (a distance matrix between methods) is not data.

Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets

christodouleas_2009/gamma_xxxx

{
  "id": "gamma_xxxx",
  "material": "O3",
  "file": "O3/christodouleas_2009__gamma_xxxx.csv",
  "table": "tbl_c26b470b9b60",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxxx"
  }
}

Table 2, open O3, static gamma_xxxx; rows CCSD(T), mPW1PW91 (the worst surviving functional) and B2PLYP (the best), [7s5p4d1f] basis, finite field.

christodouleas_2009/gamma_yyyy

{
  "id": "gamma_yyyy",
  "material": "O3",
  "file": "O3/christodouleas_2009__gamma_yyyy.csv",
  "table": "tbl_c26b470b9b60",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "yyyy"
  }
}

Table 2, open O3, static gamma_yyyy; rows CCSD(T), mPW1PW91 (the worst surviving functional) and B2PLYP (the best), [7s5p4d1f] basis, finite field.

christodouleas_2009/gamma_zzzz

{
  "id": "gamma_zzzz",
  "material": "O3",
  "file": "O3/christodouleas_2009__gamma_zzzz.csv",
  "table": "tbl_c26b470b9b60",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "zzzz"
  }
}

Table 2, open O3, static gamma_zzzz; rows CCSD(T), mPW1PW91 (the worst surviving functional) and B2PLYP (the best), [7s5p4d1f] basis, finite field.

christodouleas_2009/gamma_xxyy

{
  "id": "gamma_xxyy",
  "material": "O3",
  "file": "O3/christodouleas_2009__gamma_xxyy.csv",
  "table": "tbl_c26b470b9b60",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxyy"
  }
}

Table 2, open O3, static gamma_xxyy; rows CCSD(T), mPW1PW91 (the worst surviving functional) and B2PLYP (the best), [7s5p4d1f] basis, finite field.

christodouleas_2009/gamma_yyzz

{
  "id": "gamma_yyzz",
  "material": "O3",
  "file": "O3/christodouleas_2009__gamma_yyzz.csv",
  "table": "tbl_c26b470b9b60",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "yyzz"
  }
}

Table 2, open O3, static gamma_yyzz; rows CCSD(T), mPW1PW91 (the worst surviving functional) and B2PLYP (the best), [7s5p4d1f] basis, finite field.

christodouleas_2009/gamma_xxzz

{
  "id": "gamma_xxzz",
  "material": "O3",
  "file": "O3/christodouleas_2009__gamma_xxzz.csv",
  "table": "tbl_c26b470b9b60",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxzz"
  }
}

Table 2, open O3, static gamma_xxzz; rows CCSD(T), mPW1PW91 (the worst surviving functional) and B2PLYP (the best), [7s5p4d1f] basis, finite field.

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.