first checkin of sr-hfexch HSE test

This commit is contained in:
Niri Govind 2012-08-15 05:24:52 +00:00
parent a51ebac613
commit 5d9bb026de
2 changed files with 1303 additions and 0 deletions

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start h2o-hse-srhf
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
set int:cando_txs f
# HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
# srhfexch: Short-range HF
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
tddft
notriplet
nroots 10
end
task tddft

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