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Revision 4 as of 2014-10-13 05:51:02

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location: Change the amount of HF exchange in functionals

Change the amount of HF exchange in functionals

Only for BLYP series:

$scf
RKS
DFT
# new functional with cX*HF+(1-cX)*B88
VBLYP
hfexchange
0.0
charge
0
spin
1
THRESHCONV
1.d-12 1.d-10
OPTSCR
1
$end

HF c_X

Etot(a.u.)

w1(eV)

w2(eV)

0.0

-114.58954137

3.1626

5.5590