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opt.qci@ 1ca493a

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Candidate_v1.7.0 stable

Last change on this file since 1ca493a 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: 882 bytes

Rev	Line
[0b990d]	1
	2	test_basis: 6-31G*
	3	test_method: scf
	4	test_calc: opt
	5	test_molecule: h2 beh2 b2h6 nh3 c2h2 h2o hf
	6	test_molecule_symmetry: d2h d2h d2h cs d2h c2v c2v
	7
	8	restart: no
	9	checkpoint: no
	10
	11	label: optimization test series
	12
	13	h2:
	14	H 0 0 0.37
	15	H 0 0 -0.37
	16
	17	beh2:
	18	Be 0.00 0.00 0.00
	19	H 0.00 0.00 1.30
	20	H 0.00 0.00 -1.30
	21
	22	b2h6:
	23	H 1.00 0.00 1.46
	24	H -1.00 0.00 1.46
	25	B 0.00 0.00 0.90
	26	H 0.00 0.94 0.00
	27	H 0.00 -0.94 0.00
	28	B 0.00 0.00 -0.90
	29	H 1.00 0.00 -1.46
	30	H -1.00 0.00 -1.46
	31
	32	nh3:
	33	N 0.000000000 0.252365857 0.000000000
	34	H -0.486150513 -0.084121957 0.824716866
	35	H -0.486150513 -0.084121957 -0.824716866
	36	H 0.952301025 -0.084121957 0.000000000
	37
	38	c2h2:
	39	H 0.00 0.00 1.65
	40	C 0.00 0.00 0.58
	41	C 0.00 0.00 -0.58
	42	H 0.00 0.00 -1.65
	43
	44	h2o:
	45	O 0.00 0.00 0.37
	46	H 0.78 0.00 -0.18
	47	H -0.78 0.00 -0.18
	48
	49	hf:
	50	H 0 0 0.50
	51	F 0 0 -0.50

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