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 cX |
Etot(a.u.) |
w1(eV) |
w2(eV) |
0.0 |
-114.58954137 |
3.1626 |
5.5590 |