= 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.