Table 1 Calculated properties at the CCSD/daDZ level.
From: Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
No. | Property | Description |
|---|---|---|
01 | Tag | “Properties” string |
02 | α iso | isotropic polarizability (see Eq. (1)) |
03 | α aniso | anisotropic polarizability (see Eq. (2)) |
04–09 | α | polarizability tensora |
10–12 | μ | (unrelaxed) dipole momentb |
13–18 | Q | (unrelaxed) quadrupole momentc,d |
19 | \({E}_{{\rm{tot}}}^{{\rm{HF}}}\) | HF total energy |
20 | \({E}_{{\rm{ss}}}^{{\rm{MP}}2}\) | MP2 same-spin correlation energy |
21 | \({E}_{{\rm{os}}}^{{\rm{MP}}2}\) | MP2 opposite-spin correlation energy |
22 | \({E}_{{\rm{ss}}}^{{\rm{CCSD}}}\) | CCSD same-spin correlation energy |
23 | \({E}_{{\rm{os}}}^{{\rm{CCSD}}}\) | CCSD opposite-spin correlation energy |
