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symm1_c2h2scfsto3gcs.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: 1.3 KB

Rev	Line
[0b990d]	1	test_basis:
	2	STO-3G
	3	method:
	4	scf
	5	followed:
	6
	7	fzv:
	8
	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
	41	molecule:
	42	H 0.00 0.00 1.65
	43	C 0.00 0.00 0.58
	44	C 0.00 0.00 -0.58
	45	H 0.00 0.00 -1.65
	46
	47	test_molecule:
	48	c2h2 c2h2 c2h2 c2h2 c2h2 c2h2 cub cub cub cub cub cub
	49
	50	grid:
	51	default
	52	test_molecule_fzc:
	53	2 2 2 2 2 2 8 8 8 8 8 8
	54
	55	basis:
	56	STO-3G
	57	checkpoint:
	58	no
	59	restart:
	60	no
	61	cub:
	62	H 1.404 1.404 1.404
	63	H -1.404 -1.404 1.404
	64	H 1.404 -1.404 -1.404
	65	H -1.404 1.404 -1.404
	66	H -1.404 -1.404 -1.404
	67	H 1.404 1.404 -1.404
	68	H -1.404 1.404 1.404
	69	H 1.404 -1.404 1.404
	70	C 0.776 0.776 0.776
	71	C -0.776 -0.776 0.776
	72	C 0.776 -0.776 -0.776
	73	C -0.776 0.776 -0.776
	74	C -0.776 -0.776 -0.776
	75	C 0.776 0.776 -0.776
	76	C -0.776 0.776 0.776
	77	C 0.776 -0.776 0.776
	78
	79	symmetry:
	80	cs

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