welcome: please sign in

Revision 1 as of 2014-10-13 05:47:42

Clear message
location: Change the amount of HF exchange in functionals

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

}}}