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add medium sized semidir CCSD(T) test with OpenMP included
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44
QA/tests/benzene_ccsd/benzene_ccsd.nw
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44
QA/tests/benzene_ccsd/benzene_ccsd.nw
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@ -0,0 +1,44 @@
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echo
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start benzene_ccsd
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memory stack 1000 mb heap 200 mb global 1000 mb noverify
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geometry units angstrom
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symmetry d2h
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C 0.000 1.390 0.000
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H 0.000 2.470 0.000
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C 1.204 0.695 0.000
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H 2.139 1.235 0.000
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C 0.000 -1.390 0.000
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H 0.000 -2.470 0.000
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C -1.204 -0.695 0.000
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H -2.139 -1.235 0.000
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C 1.204 -0.695 0.000
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H 2.139 -1.235 0.000
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C -1.204 0.695 0.000
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H -2.139 1.235 0.000
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end
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basis spherical
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* library cc-pvdz
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end
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scf
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singlet
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rhf
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thresh 1e-8
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end
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ccsd
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freeze core atomic
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thresh 1e-8
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end
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set ccsd:use_trpdrv_omp F
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task ccsd(t) energy
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set ccsd:use_trpdrv_omp T
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task ccsd(t) energy
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1545
QA/tests/benzene_ccsd/benzene_ccsd.out
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1545
QA/tests/benzene_ccsd/benzene_ccsd.out
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