Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Table 3

Ground-state ¹Σ^+𝑔 of Zn₂ dimer.

	𝑅𝑒(Å)	𝜔𝑒 (cm^−1)	𝐷𝑒 (eV)
exp^1		25.7	0.034
exp^2	4.19	25.9	0.035
HF-MP2^Q	3.611	29	0.049
srLDAMP2^Q	3.445	31	0.0459
PBE^Q	3.157	48	0.678
PBE	3.156	49	0.683
PBE0	diss	diss	diss
BPW91	3.225	41	0.0154
BP86	3.181	46	0.036
BLYP	diss	diss	diss
B3LYP	diss	diss	diss
GRAC-PBE0	3.338	40.0	0.045
CAMB3LYP	4.219	11	0.001
LDA	2.846	85	0.225
^a	3.959	22	0.024
^b	3.96	22.5	0.030
^c1	4.03	20.4	0.0205
^c2	4.03	20.4	0.0205

pw using aug-cc-pVTZ basis set and SFH. ^Qaug-cc-pVQZ basis set, for PBE, HF-MP2 and srLDAMP2 (NR with parameter 𝜇=0.5), see text: ¹[86]; ²[85]. ^a[12] using CCSD(T) in pseudopotential. ^b[17] using NR-CCSD(T). ^c1[13] CCSD(T) with 4-comp. DCH. ^c2[13] CCSD(T) with SFH.