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clscf_h2ob3p86sto3gc2v.qci

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Candidate_v1.7.1 stable v1.7.1

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: 631 bytes

Rev	Line
[0b990d]	1	test_basis:
	2	STO-3G 6-311G**
	3	method:
	4	b3p86
	5	followed:
	6
	7	fzv:
	8
	9	fixed:
	10
	11	test_method:
	12	hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
	13	frequencies:
	14	no
	15	test_molecule_symmetry:
	16	c1 c2v
	17	label:
	18	closed shell self consistent field tests (HF and DFT)
	19	gradient:
	20	yes
	21	socc:
	22	auto
	23	state:
	24	1
	25	optimize:
	26	no
	27	docc:
	28	auto
	29	h2o:
	30	O 0.000000000 0 0.369372944
	31	H 0.783975899 0 -0.184686472
	32	H -0.783975899 0 -0.184686472
	33
	34	fzc:
	35
	36	molecule:
	37	O 0.000000000 0 0.369372944
	38	H 0.783975899 0 -0.184686472
	39	H -0.783975899 0 -0.184686472
	40
	41	test_molecule:
	42	h2o h2o
	43	grid:
	44	default
	45	basis:
	46	STO-3G
	47	checkpoint:
	48	no
	49	restart:
	50	no
	51	symmetry:
	52	c2v

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