TABLE II.

Calculated electric field for water molecule from ab initio and density fitting (in au). All calculations were done at the B3LYP/6-31G* level. All density fitting calculations were done with midpoints using O ABS.

	ab initio			A1			P1			g03
Ctr. Coord.	X	Y	Z	X	Y	Z	X	Y	Z	X	Y	Z
(.1,.0,.0)	191.615	0.000	0.000	191.810	0.000	0.00019	1.702	0.000	0.000	191.620	0.000	0.000
(.0,.1,.0)	−0.227	191.831	0.000	−0.312	191.960	0.000	−0.251	191.857	0.000	−0.225	191.836	0.000
(.0,.0,.1)	−0.231	0.000	192.317	−0.313	0.000	192.452	−0.255	0.000	192.340	−0.228	0.000	191.316
(.0,.0,.2)	−0.284	0.000	41.836	−0.279	0.000	41.788	−0.275	0.000	41.845	−0.280	0.000	41.833
(.0,.0,.5)	−0.142	0.000	3.979	−0.147	0.000	3.993	−0.139	0.000	3.974	−0.139	0.000	3.974
(.0,.0,.7)	−0.081	0.000	1.070	−0.086	0.000	1.067	−0.079	0.000	1.069	−0.080	0.000	1.069
(.0,.0,1.0)	−0.043	0.000	0.119	−0.043	0.000	0.121	−0.043	0.000	0.121	−0.042	0.000	0.121
(.0,.0,1.5)	−0.019	0.000	−0.035	−0.019	0.000	−0.033	−0.019	0.000	−0.033	−0.019	0.000	−0.034
(.0,.0,2.0)	−0.010	0.000	−0.021	−0.010	0.000	−0.021	−0.010	0.000	−0.020	−0.010	0.000	−0.021
(.0,.0,3.0)	−0.004	0.000	−0.005	−0.003	0.000	−0.005	−0.003	0.000	−0.005	−0.003	0.000	−0.005