qube-opt

	A	B	C	D	E	F	G	H	I	J	K	L	M	N
1	QUBE Hyperparameter Optimisation
2
3		Methods									Status
4	Code	QM software	Method	Basis Set	Solvent	Dielectric	V-Sites?	AIM Method	LJ Method	LJ on Polar H?	QUBEKit Run	FB obj fn (full / un-penalised)	Issue	Notes
5
6	001	g09	wB97X-D	6-311++G(d,p)	IPCM	4	no	DDEC6	standard	yes		3.437 / 3.421
7	002	g09	wB97X-D	6-311++G(d,p)	IPCM	4	no	DDEC6	rescaled (alp,bet)	yes		2.329 / 2.199
8	003	g09	wB97X-D	6-311++G(d,p)	IPCM	4	yes	DDEC6	standard	yes		1.913 / 1.829
9	004	g09	wB97X-D	6-311++G(d,p)	IPCM	4	yes	DDEC6	rescaled (alp,bet)	yes		1.609 / 1.470
10	005	g09	wB97X-D	6-311++G(d,p)	IPCM	4	no	DDEC3	standard	yes		1.489 / 1.473
11	006	g09	wB97X-D	6-311++G(d,p)	IPCM	2	no	DDEC6	standard	yes		3.540 / 3.516
12	007	g09	wB97X-D	6-311++G(d,p)	IPCM	10	no	DDEC6	standard	yes		2.178 / 2.158
13	008	g09	wB97X-D	6-311++G(d,p)	IPCM	4	no	DDEC6	standard	no		2.552 / 2.543
14	009	g09	B3LYP-D3(BJ)	DZVP	IPCM	4	no	DDEC6	standard	yes		2.201 / 2.178
15	010	psi4	B3LYP-D3(BJ)	DZVP	solvent?	chloroform	yes	MBIS	rescaled (alp,bet)	yes		1.424 / 1.205
16	011	psi4	B3LYP-D3(BJ)	DZVP	solvent?	chloroform	no	MBIS	rescaled (alp,bet)	yes		1.809 / 1.713
17	012	pytorch?/g09	ani2x/wB97X-D	6-311++G(d,p)	IPCM	4	no	DDEC6	standard	yes
18	013	g09	wB97X-D	6-311++G(d,p)	IPCM	4	yes	DDEC3	standard	yes		1.662 / 1.586
19	014	g09	B3LYP-D3(BJ)	DZVP	IPCM	4	yes	DDEC6	standard	yes		0.952 / 0.751
20	015	g09	wB97X-D	6-311++G(d,p)	IPCM	20	no	DDEC6	standard	yes		2.422 / 2.397
21	016	g09	wB97X-D	6-311++G(d,p)	IPCM	4	yes	DDEC6	rescaled (alp,bet)	yes		1.181 / 1.026
22	017	g09	wB97X-D	6-311++G(d,p)	IPCM	4	yes	DDEC6	rescaled (alp,bet)	yes		1.091 / 0.941
23	018	g09	wB97X-D	6-311++G(d,p)	IPCM	10	yes	DDEC6	rescaled (alp,bet)	yes			requires restarts; 11 rerun, 12 rerunning
24	019	g09	HF	6-31G(d)	none	1	no	DDEC6	standard	yes		2.815 / 2.759
25	020	psi4	B3LYP-D3(BJ)	DZVP	solvent?	chloroform	yes	MBIS	standard	yes		1.454 / 1.107
26	021	psi4	B3LYP-D3(BJ)	DZVP	solvent?	chloroform	no	MBIS	standard	yes		1.546 / 1.377
27	HALS01	g09	wB97X-D	6-311++G(d,p)	IPCM	4	yes	DDEC6	rescaled (alp,bet)	yes		4.312 / 4.309		Fit rfree params to halogens, keep CNOH params the same as in run 004
28	HALS02	g09	B3LYP-D3(BJ)	DZVP	IPCM	4	yes	DDEC6	standard	yes		3.866 / 3.860		Fit rfree params to halogens, keep CNOH params the same as in run 014
29
30	Notes							Legend
31	Most runs are handled by ini files only, except 002, 004, 008:							Done
32		002, 004 are FB runs						Running
33		008 requires changes to QUBEKit code						Issue
34	All runs found here under code number: https://github.com/CRingrose94/QUBEKit2Testing/tree/master/runs							Not Started
35	Reference for DZVP basis set: https://cdnsciencepub.com/doi/pdf/10.1139/v92-079
36	Run 016 is run 004 but with the Lennard-Jones params hard-coded into QUBEKit, rather than calculated with FB
37	Run 017 is run 016 but with much longer opt time
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100