= Change the amount of HF exchange in functionals = Currently, only possible for BLYP series. The only modification in SCF section is {{{ $scf ... DFT # new functional with cX*HF+(1-cX)*B88 VBLYP hfexchange 0.0 ... $end }}} Results for ground and first-two triplet excited states of CH2O: ||HF c_X ||Etot(a.u.) ||w1(eV) ||w2(eV) || ||0.0 (BLYP) || -114.58954137 ||3.1626 (A2) || 5.5590 (A1) || || 0.25 || -114.56629144 || 3.2367 (A2) || 5.3229 (A1) || || 0.5 (BHHLYP) || -114.54640539 || 3.3246 (A2) || 4.7647 (A1) || || 0.75 || -114.52966660 || 3.4278 (A2) || 4.1320 (A1) || || 1.0 (HF-LYP) || -114.51588588 || 3.3983 (A1) || 3.5477 (A2) || || || || HF || -113.97616771 || 2.1812 || 3.4426 || '''Note that when c_X=1, it is not HF but HF-LYP.''' {{attachment:ch2o.png||width=600,align="middle"}} Full input: {{{ $COMPASS Title ch2o Basis aug-cc-pvtz Geometry C 0.000000 0.000000 -0.526806 O 0.000000 0.000000 0.677133 H 0.000000 0.945218 -1.128115 H 0.000000 -0.945218 -1.128115 End geometry $END $xuanyuan scalar heff 3 $end $scf RKS DFT VBLYP hfexchange 0.75 charge 0 spin 1 THRESHCONV 1.d-12 1.d-10 OPTSCR 1 $end $traint tddft orbi hforb $end $tddft imethod 1 isf 1 idiag 1 iexit 2 itda 0 istore 1 $end }}}