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symm1_cubmp284sto3gc1.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: 1.6 KB

Rev	Line
[0b990d]	1	test_basis:
	2	STO-3G
	3	method:
	4	mp2
	5	followed:
	6
	7	fzv:
	8	4
	9	fixed:
	10
	11	test_method:
	12	scf mp2
	13	frequencies:
	14	no
	15	test_molecule_symmetry:
	16	d2h c2v cs c2 ci c1 d2h c2v cs c2 ci c1
	17
	18	label:
	19	symmetry test series 1
	20	c2h2:
	21	H 0.00 0.00 1.65
	22	C 0.00 0.00 0.58
	23	C 0.00 0.00 -0.58
	24	H 0.00 0.00 -1.65
	25
	26	gradient:
	27	yes
	28	socc:
	29	auto
	30	test_molecule_fzv:
	31	2 2 2 2 2 2 4 4 4 4 4 4
	32
	33	state:
	34	1
	35	optimize:
	36	no
	37	docc:
	38	auto
	39	fzc:
	40	8
	41	molecule:
	42	H 1.404 1.404 1.404
	43	H -1.404 -1.404 1.404
	44	H 1.404 -1.404 -1.404
	45	H -1.404 1.404 -1.404
	46	H -1.404 -1.404 -1.404
	47	H 1.404 1.404 -1.404
	48	H -1.404 1.404 1.404
	49	H 1.404 -1.404 1.404
	50	C 0.776 0.776 0.776
	51	C -0.776 -0.776 0.776
	52	C 0.776 -0.776 -0.776
	53	C -0.776 0.776 -0.776
	54	C -0.776 -0.776 -0.776
	55	C 0.776 0.776 -0.776
	56	C -0.776 0.776 0.776
	57	C 0.776 -0.776 0.776
	58
	59	test_molecule:
	60	c2h2 c2h2 c2h2 c2h2 c2h2 c2h2 cub cub cub cub cub cub
	61
	62	grid:
	63	default
	64	test_molecule_fzc:
	65	2 2 2 2 2 2 8 8 8 8 8 8
	66
	67	basis:
	68	STO-3G
	69	checkpoint:
	70	no
	71	restart:
	72	no
	73	cub:
	74	H 1.404 1.404 1.404
	75	H -1.404 -1.404 1.404
	76	H 1.404 -1.404 -1.404
	77	H -1.404 1.404 -1.404
	78	H -1.404 -1.404 -1.404
	79	H 1.404 1.404 -1.404
	80	H -1.404 1.404 1.404
	81	H 1.404 -1.404 1.404
	82	C 0.776 0.776 0.776
	83	C -0.776 -0.776 0.776
	84	C 0.776 -0.776 -0.776
	85	C -0.776 0.776 -0.776
	86	C -0.776 -0.776 -0.776
	87	C 0.776 0.776 -0.776
	88	C -0.776 0.776 0.776
	89	C 0.776 -0.776 0.776
	90
	91	symmetry:
	92	c1

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