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first checkin of sr-hfexch HSE test
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QA/tests/h2o-hse-srhf/h2o-hse-srhf.nw
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QA/tests/h2o-hse-srhf/h2o-hse-srhf.nw
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@ -0,0 +1,30 @@
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echo
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start h2o-hse-srhf
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geometry units angstrom
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O 0.00000000 0.00000000 0.11726921
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H 0.75698224 0.00000000 -0.46907685
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H -0.75698224 0.00000000 -0.46907685
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end
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basis spherical
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* library aug-cc-pvdz
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end
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set int:cando_txs f
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# HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
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# srhfexch: Short-range HF
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dft
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xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
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cam 0.33 cam_alpha 0.0 cam_beta 1.0
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iterations 100
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direct
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end
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task dft energy
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tddft
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notriplet
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nroots 10
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end
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task tddft
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1273
QA/tests/h2o-hse-srhf/h2o-hse-srhf.out
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1273
QA/tests/h2o-hse-srhf/h2o-hse-srhf.out
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