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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