Data: Expectation values#
PBE0/def2-QZVP atomic values calculated by S. Grimme in Gaussian (2010), rare gases recalculated by J. Mewes with PBE0/aug-cc-pVQZ in Dirac (2018). Also new super heavies Cn, Nh, Fl, Lv, Og and Am-Rg calculated at 4c-PBE/Dyall-AE4Z (Dirac 2022).
- tad_dftd3.data.r4r2.R4R2(dtype=None, device=None)[source]#
Returns the r⁴ over r² expectation values as a tensor.
- Parameters:
dtype (torch.dtype | None, optional) – The desired data type of the returned tensor. Defaults to None.
device (torch.device | None, optional) – The desired device of the returned tensor. Defaults to None.
- Returns:
A tensor containing the r⁴ over r² expectation values.
- Return type:
Tensor
- Parameters: