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@berquist
Created June 13, 2014 01:04
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$comment
Test of wB97X functional (long-range corrected hybrid functional)
Geometry optimization of N2, followed by freqency calculations
(using finite difference methods).
Ref: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008).
$end
$molecule
0 1
N1
N2 N1 1.1
$end
$rem
jobtype opt
method wB97X
basis 6-31G*
$end
@@@
$molecule
READ
$end
$rem
jobtype freq
method wB97X
basis 6-31G*
scf_guess READ
$end
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