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location: Diff for "Change the amount of HF exchange in functionals"
Differences between revisions 4 and 5
⇤ ← Revision 4 as of 2014-10-13 05:51:02 →
Size: 320
Editor: 162
Comment:
← Revision 5 as of 2014-10-13 05:57:55 → ⇥
Size: 497
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 22: Line 22:

Results:
Line 23: Line 26:
||0.0 ||-114.58954137 ||3.1626 ||5.5590 || ||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 ||

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

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