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