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.