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Note that when c_X=1, it is not HF but HF-LYP.

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

Results:

HF c_X

Etot(a.u.)

w1(eV)

w2(eV)

0.0 (BLYP)

-114.58954137

3.1626

5.5590

0.5 (BHHLYP)

-114.54640539

3.3246

4.7647

1.0 (HF-LYP)

2.1812

3.4426

HF

-113.97616771

2.1812

3.4426

Note that when c_X=1, it is not HF but HF-LYP.

Change the amount of HF exchange in functionals (last edited 2014-10-13 06:12:33 by 162)