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dft_mgh2hfsultrafine631gsd2h.qci

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Candidate_v1.6.1

Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago
Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
Property mode set to `100644`
File size: 3.6 KB

Rev	Line
[0b990d]	1	h2:
	2	H 0.0000000000 0.0000000000 0.3649837261
	3	H 0.0000000000 0.0000000000 -0.3649837261
	4
	5	frequencies:
	6	no
	7	test_molecule_symmetry:
	8	auto auto auto auto auto auto auto auto auto auto c2v d2h c2v c2v cs c2v c2v
	9
	10	alh:
	11	Al 0.00 0.00 -0.001118
	12	H 0.00 0.00 1.651118
	13
	14	gradient:
	15	yes
	16	socc:
	17	auto
	18	test_molecule_docc:
	19	- - - - - - - - - - - - - 5,0,1,2 - - -
	20
	21	optimize:
	22	no
	23	docc:
	24	-
	25	fzc:
	26
	27	hcl:
	28	H 0.0000 0.0000 0.6331
	29	Cl 0.0000 0.0000 -0.6331
	30
	31	h2o:
	32	O -0.0643722169 0.0000000000 0.0000000000
	33	H 0.5089952746 0.0000000000 0.7540982555
	34	H 0.5089952746 0.0000000000 -0.7540982555
	35
	36	ch4:
	37	C 0.0000000000 0.0000000000 0.0000000000
	38	H 0.0000000000 -0.8847967232 -0.6256580847
	39	H 0.0000000000 0.8847967232 -0.6256580847
	40	H -0.8847967232 0.0000000000 0.6256580847
	41	H 0.8847967232 0.0000000000 0.6256580847
	42
	43	grid:
	44	ultrafine
	45	test_molecule:
	46	h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf nah mgh2 alh sih2 ph3 h2s hcl
	47
	48	nh3:
	49	N -0.0034916912 0.0850981908 0.0000000000
	50	H -0.4697337384 -0.2845917194 0.8068357296
	51	H -0.4697337384 -0.2845917194 -0.8068357296
	52	H 0.9276944781 -0.2863720340 -0.0000000000
	53
	54	mgh2:
	55	Mg 0.00 0.00 0.00000
	56	H 0.00 0.00 1.71781
	57	H 0.00 0.00 -1.71781
	58
	59	h2s:
	60	S 0.0000 0.0000 0.6043
	61	H 0.9730 0.0000 -0.2971
	62	H -0.9730 0.0000 -0.2971
	63
	64	ph3:
	65	P -0.0041 0.5472 0.0000
	66	H -0.6045 -0.1814 1.0377
	67	H -0.6045 -0.1814 -1.0377
	68	H 1.1930 -0.1844 0.0000
	69
	70	basis:
	71	6-31G*
	72	nah:
	73	Na 0 0 0.9571
	74	H 0 0 -0.9571
	75
	76	restart:
	77	no
	78	test_basis:
	79	6-31G*
	80	beh2:
	81	Be 0.0000000000 0.0000000000 0.0000000000
	82	H 0.0000000000 0.0000000000 1.3342153178
	83	H 0.0000000000 0.0000000000 -1.3342153178
	84
	85	method:
	86	HFS
	87	followed:
	88
	89	fzv:
	90
	91	lih:
	92	Li 0.0000000000 0.0000000000 0.2936148994
	93	H 0.0000000000 0.0000000000 -1.3419237162
	94
	95	fixed:
	96
	97	test_method:
	98	HFS
	99	label:
	100	dft set test series
	101	b2h6:
	102	H 1.0369050385 0.0000000000 1.4625096424
	103	H -1.0369050385 -0.0000000000 1.4625096424
	104	B 0.0000000000 -0.0000000000 0.8890284659
	105	H -0.0000000000 0.9696027632 0.0000000000
	106	H -0.0000000000 -0.9696027632 0.0000000000
	107	B 0.0000000000 -0.0000000000 -0.8890284659
	108	H 1.0369050385 0.0000000000 -1.4625096424
	109	H -1.0369050385 0.0000000000 -1.4625096424
	110
	111	c2h2:
	112	H 0.0000000000 0.0000000000 1.6496819172
	113	C 0.0000000000 0.0000000000 0.5927241884
	114	C 0.0000000000 0.0000000000 -0.5927241884
	115	H 0.0000000000 0.0000000000 -1.6496819172
	116
	117	c2h4:
	118	C 0.0000000000 0.0000000000 0.6584663935
	119	C 0.0000000000 0.0000000000 -0.6584663935
	120	H 0.9143341544 0.0000000000 -1.2257013122
	121	H -0.9143341544 0.0000000000 -1.2257013122
	122	H 0.9143341544 0.0000000000 1.2257013122
	123	H -0.9143341544 0.0000000000 1.2257013122
	124
	125	state:
	126	1
	127	molecule:
	128	Mg 0.00 0.00 0.00000
	129	H 0.00 0.00 1.71781
	130	H 0.00 0.00 -1.71781
	131
	132	sih2:
	133	Si 0.00 0.0000 0.02361
	134	H 0.00 -1.0971 -1.01181
	135	H 0.00 1.0971 -1.01181
	136
	137	test_grid:
	138	default ultrafine
	139	hf:
	140	H 0.0000000000 0.0000000000 0.9051021455
	141	F 0.0000000000 0.0000000000 -0.0058532739
	142
	143	checkpoint:
	144	no
	145	symmetry:
	146	d2h

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