welcome: please sign in
location: Diff for "Change the amount of HF exchange in functionals"
Differences between revisions 1 and 2
⇤ ← Revision 1 as of 2014-10-13 05:47:42 →
Size: 238
Editor: 162
Comment:
← Revision 2 as of 2014-10-13 05:47:49 → ⇥
Size: 239
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 5: Line 5:
{{ {{{

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

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