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hsosscf_h2ohsoshfbsto3gc2v.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: 831 bytes

Rev	Line
[0b990d]	1	test_basis:
	2	STO-3G 6-311G**
	3	method:
	4	hsoshfb
	5	followed:
	6
	7	fzv:
	8
	9	fixed:
	10
	11	test_method:
	12	hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
	13	test_molecule_multiplicity:
	14	1 3
	15	frequencies:
	16	no
	17	test_molecule_symmetry:
	18	c2v c2v
	19	label:
	20	unrestricted open shell self consistent field tests (HF and DFT)
	21	gradient:
	22	yes
	23	socc:
	24	auto
	25	state:
	26	1
	27	optimize:
	28	no
	29	docc:
	30	auto
	31	ch2:
	32	C 0.000 0.000 -0.100
	33	H 0.000 0.857 0.596
	34	H 0.000 -0.857 0.596
	35
	36	fzc:
	37
	38	h2o:
	39	O 0.000000000 0 0.369372944
	40	H 0.783975899 0 -0.184686472
	41	H -0.783975899 0 -0.184686472
	42
	43	molecule:
	44	O 0.000000000 0 0.369372944
	45	H 0.783975899 0 -0.184686472
	46	H -0.783975899 0 -0.184686472
	47
	48	test_molecule:
	49	h2o ch2
	50	grid:
	51	default
	52	basis:
	53	STO-3G
	54	checkpoint:
	55	no
	56	restart:
	57	no
	58	symmetry:
	59	c2v

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