Expand description
DFT-D4 reference data for self-consistent dispersion in GFN2-xTB. Generated from dftd4 reference.inc and data modules. Elements Z=1..86 (H through Rn), max 7 references per element.
Constants§
- ASCALE
- Alpha scaling factor per reference. Flat [Z * MAX_REF + ref].
- CHEMICAL_
HARDNESS - Chemical hardness (Hubbard parameter) for DFT-D4 charge scaling.
- COVRAD_
D3 - Covalent radii for D4 coordination number (4/3 * rcov_2009 * aatoau), in bohr.
- CP_FREQ
- Casimir-Polder integration frequencies (23 points).
- CP_
WEIGHTS - Casimir-Polder trapezoidal integration weights.
- EFFECTIVE_
NUCLEAR_ CHARGE - Effective nuclear charge for charge scaling.
- HCOUNT
- Hydrogen count per reference. Flat [Z * MAX_REF + ref].
- MAX_
ELEM - MAX_REF
- MAX_SEC
- Maximum SEC system index.
- NFREQ
- PAULING_
EN - Pauling electronegativity for D4 coordination number weighting.
- R4R2
- sqrt(Z) * sqrt(0.5 * r4_over_r2(Z)) — Expectation value for r4/r2.
- REFCN
- Reference coordination numbers (for ngw counting). Flat [Z * MAX_REF + ref].
- REFCOVCN
- Reference coordination numbers (covcn). Flat [Z * MAX_REF + ref].
- REFH
- Reference total charge. Flat [Z * MAX_REF + ref].
- REFN
- Number of reference systems per element (Z=1..86). 0-indexed: REFN[z-1].
- REFQ_
GFN2 - Reference charges (GFN2). Flat [Z * MAX_REF + ref].
- REFSYS
- Reference system index per reference. Flat [Z * MAX_REF + ref].
- SECAIW
- SEC isotropic alpha at 23 frequencies per system. Flat [sys * NFREQ + freq].
- SSCALE
- SEC scaling factor per system. Index: sys_id - 1.
Statics§
- ALPHAIW
- Reference isotropic polarizabilities at 23 Casimir-Polder frequencies. Flat [Z * MAX_REF * NFREQ + ref * NFREQ + freq]. Total size: 86 * 7 * 23.