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hse test case

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Niri Govind 2012-08-15 21:06:55 +00:00
parent 3b82f9d793
commit a0b7a0f382
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QA/tests/h2o-hse/h2o-hse.nw Normal file
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echo
start h2o-hse
geometry units angstrom
O 0.00000000 0.00000000 0.11726921
H 0.75698224 0.00000000 -0.46907685
H -0.75698224 0.00000000 -0.46907685
end
basis spherical
* library aug-cc-pvdz
end
# HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
# gamma(HF-SR) = gamma(PBE-SR)
dft
xc hse03
iterations 100
direct
end
task dft energy
# HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
# gamma(HF-SR) = gamma(PBE-SR)
dft
xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
cam 0.33 cam_alpha 0.0 cam_beta 1.0
iterations 100
direct
end
task dft energy
# HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
# gamma(HF-SR) = gamma(PBE-SR)
dft
xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
cam 0.11 cam_alpha 0.0 cam_beta 1.0
iterations 100
direct
end
task dft energy

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QA/tests/h2o-hse/h2o-hse.out Normal file
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