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small rohf gradient test that shows the movecs bug

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This commit is contained in:
Edoardo Apra 2011-02-21 21:52:24 +00:00
parent 12283f9e4d
commit bb34c7d822
2 changed files with 1142 additions and 0 deletions
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23
QA/tests/rohf_cn/rohf_cn.nw Normal file
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echo
start cn
geometry
c 0 0 0
n 0 0 1.13734
end
basis
* library sto-3g
end
scf
direct
doublet
thresh 1d-9
tol2e 1d-12
rohf
end
task scf gradient
task scf gradient numerical

1119
QA/tests/rohf_cn/rohf_cn.out Normal file
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