. Author manuscript; available in PMC: 2020 May 4.

Published in final edited form as: J Chem Theory Comput. 2019 Feb 4;15(2):1146–1158. doi: 10.1021/acs.jctc.8b00603

Table 7.

Summary of four variable screen length dipole-interaction polarizable models in anisotropic polarizability calculations.

Variable Screening Factors		Set1	Set2	Set3	Set4	Set5	Set6	Set7	Set8	Set9	Set10	Set11	Set12	Set13	All
#Data		595	665	107	38	444	28	85	606	105	1252	799	57	61	4842
Thole Linear
Diagonal Elements	AUE	1.93	0.25	3.61	5.18	2.57	10.10	1.68	2.89	5.04	5.60	0.22	3.96	7.03	2.81
	RMSE	2.49	0.28	4.29	6.17	3.10	12.04	1.99	3.55	5.78	7.25	0.25	4.63	7.94	3.52
	APE	2.30	0.95	4.60	5.10	1.92	4.09	2.33	2.06	2.20	4.79	0.93	6.74	9.71	2.69
All Elements	AUE	1.19	0.18	2.47	3.35	1.95	6.38	1.17	2.30	3.50	3.33	0.17	2.43	3.91	1.82
All Elements	RMSE	1.91	0.23	3.38	4.75	2.54	9.04	1.56	2.95	4.52	5.33	0.21	3.48	5.74	2.69
Molecular Polarizability	AUE	1.16	0.12	2.27	3.38	1.64	8.23	0.94	2.26	3.70	4.52	0.09	2.20	4.16	2.07
Molecular Polarizability	APE	1.29	0.42	2.78	3.40	1.28	3.67	1.25	1.70	1.68	4.11	0.37	3.71	5.60	1.95
MPAD	APE	3.08	1.04	5.48	6.10	2.33	5.44	2.78	2.62	2.60	6.98	1.02	7.70	10.90	3.58
Thole Exponential
Diagonal Elements	AUE	1.57	0.20	3.03	4.13	2.07	5.95	1.37	2.30	4.08	4.44	0.16	3.72	6.71	2.25
	RMSE	1.97	0.23	3.47	4.70	2.38	7.35	1.57	2.79	5.02	5.59	0.19	4.28	7.65	2.76
	APE	1.86	0.80	4.09	4.25	1.63	2.36	2.01	1.64	1.71	3.97	0.73	6.63	9.39	2.25
All Elements	AUE	0.94	0.18	2.03	2.77	1.53	3.64	0.96	1.77	2.72	2.64	0.16	2.26	3.75	1.45
All Elements	RMSE	1.49	0.23	2.76	3.72	1.94	5.44	1.26	2.29	3.80	4.13	0.22	3.27	5.56	2.12
Molecular Polarizability	AUE	1.06	0.14	1.86	2.18	1.25	5.35	0.51	1.63	2.93	3.49	0.11	2.21	3.90	1.63
Molecular Polarizability	APE	1.21	0.60	2.42	2.37	0.96	2.41	0.77	1.24	1.31	3.32	0.55	3.93	5.20	1.66
MPAD	APE	2.40	0.96	4.57	4.80	1.87	3.32	2.29	2.07	2.23	5.53	0.89	7.35	10.63	2.90
Thole Amoeba
Diagonal elements	AUE	1.77	0.23	3.73	4.10	2.02	4.40	1.35	2.84	4.72	4.87	0.19	3.95	6.40	2.47
	RMSE	2.28	0.25	4.31	4.72	2.37	5.43	1.62	3.52	5.44	6.04	0.21	4.54	7.26	3.02
	APE	2.11	0.81	4.90	4.36	1.50	1.84	1.91	2.01	2.05	4.51	0.77	6.91	9.03	2.48
All elements	AUE	1.10	0.14	2.45	2.80	1.62	3.41	1.00	2.35	3.40	2.92	0.12	2.39	3.63	1.63
All elements	RMSE	1.76	0.19	3.33	3.72	2.06	4.73	1.35	2.99	4.35	4.49	0.16	3.40	5.30	2.35
Molecular polarizability	AUE	1.14	0.14	2.18	2.21	1.06	2.14	0.69	2.15	3.74	3.76	0.10	2.21	3.68	1.76
Molecular polarizability	APE	1.30	0.50	2.77	2.44	0.81	0.95	0.90	1.60	1.68	3.61	0.45	3.76	5.02	1.76
MPAD	APE	2.79	0.92	5.61	4.91	1.76	2.50	2.29	2.59	2.44	6.02	0.89	7.60	9.99	3.15
Polarizable Gaussian Model (pGM)
Diagonal Elements	AUE	1.74	0.19	3.34	4.23	1.88	3.23	1.29	2.62	5.44	4.15	0.16	3.97	6.73	2.24
	RMSE	2.16	0.21	3.81	4.89	2.10	3.99	1.47	3.05	6.55	5.10	0.18	4.44	7.47	2.68
	APE	2.16	0.73	4.46	4.38	1.66	1.39	1.99	1.89	2.31	3.88	0.69	7.05	9.39	2.30
All Elements	AUE	1.04	0.16	2.21	2.84	1.36	2.51	0.90	1.89	3.56	2.51	0.15	2.37	3.74	1.44
All Elements	RMSE	1.62	0.21	3.01	3.79	1.71	3.45	1.19	2.41	4.92	3.81	0.19	3.36	5.43	2.05
Molecular Polarizability	AUE	1.07	0.11	2.05	2.34	0.97	2.06	0.45	1.84	4.14	3.06	0.08	2.42	3.79	1.52
Molecular Polarizability	APE	1.26	0.45	2.71	2.51	0.89	0.93	0.74	1.41	1.85	2.99	0.41	4.23	5.06	1.57
MPAD	APE	2.70	0.83	5.07	4.92	1.80	1.84	2.20	2.27	2.91	5.18	0.78	7.63	10.32	2.85