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
}}}
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
}}}
Change the amount of HF exchange in functionals (last edited 2014-10-13 05:47:42 by 162)