TABLE III.

Comparison of partial charges determined by several population analysis methods for selected molecules. All charges were computed with 3 different basis sets using the B3LYP density except for the MT charges, where only the aug-cc-pVQZ results are reported. Much smaller dependence of MT charges on basis set (Table I) has been observed than any other population analysis methods. Only charges on symmetry-unique atoms are shown. AVXZ stands for the aug-cc-pVXZ basis set. All charges are reported in elementary charge units, e.

		C2H4		H2O		HCN			HNC			MgF2
	Basis set	C	H	O	H	H	C	N	H	N	C	Mg	F
Mulliken	AVDZ	0.946	−0.473	−0.167	0.084	−0.093	0.380	−0.286	−0.004	0.207	−0.203	1.444	−0.722
	AVTZ	−0.621	0.311	−0.359	0.179	0.600	−0.325	−0.275	0.244	0.070	−0.314	1.309	−0.654
	AVQZ	0.369	−0.185	−0.582	0.291	0.550	−0.093	−0.457	0.268	−0.283	0.015	1.338	−0.669
Löwdin	AVDZ	−0.059	0.029	0.017	−0.008	0.038	−0.005	−0.033	0.050	−0.083	0.033	0.982	−0.491
	AVTZ	0.125	−0.063	0.399	−0.200	−0.064	0.003	0.061	−0.097	0.087	0.010	0.571	−0.286
	AVQZ	−0.150	0.075	0.875	−0.437	−0.184	0.025	0.159	−0.300	0.380	−0.080	0.295	−0.147
NPA	AVDZ	−0.413	0.207	−0.958	0.479	0.226	0.107	−0.333	0.455	−0.754	0.299	1.751	−0.875
	AVTZ	−0.372	0.186	−0.923	0.461	0.223	0.080	−0.303	0.436	−0.721	0.285	1.762	−0.881
	AVQZ	−0.386	0.193	−0.926	0.463	0.228	0.071	−0.299	0.444	−0.737	0.294	1.749	−0.875
AIM	AVDZ	0.002	−0.007	−1.166	0.583	0.214	1.024	−1.240	0.557	−1.574	1.015	1.788	−0.895
	AVTZ	0.023	−0.049	−1.138	0.569	0.209	0.893	−1.104	0.527	−1.479	0.951	1.778	−0.890
	AVQZ	−0.002	0.003	−1.135	0.567	0.188	0.963	−1.153	0.532	−1.504	0.971	1.772	−0.886
MT	AVQZ	−0.292	0.146	−0.655	0.327	0.259	0.050	−0.308	0.408	−0.220	−0.188	1.408	−0.704