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ch2 test moved from examples dir
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32
QA/tests/mcscf_ch2/mcscf_ch2.nw
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QA/tests/mcscf_ch2/mcscf_ch2.nw
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@ -0,0 +1,32 @@
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echo
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start ch2
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title "CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry"
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geometry units au
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C 0 0 0
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H 0 1.87 -0.82
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symmetry c2v
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end
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basis
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C library 6-31g**
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H library 6-31g**
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end
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task scf
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mcscf
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active 6
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actelec 6
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state 3B1
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end
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task mcscf optimize
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mcscf
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state 1A1
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end
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task mcscf
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3954
QA/tests/mcscf_ch2/mcscf_ch2.out
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3954
QA/tests/mcscf_ch2/mcscf_ch2.out
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