[molpro-user] DFT-SAPT [PBEOAC] xc-potential

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Fri Sep 15 16:59:14 BST 2006

For calculations using the PBE0AC xc potential
use the input:


where <shift> is the difference of the ionisation potential
and the HOMO energy obtained from PBE0 (see manual, section 
35.3 or (for the underlying theory) Grüning et al. 
(J. Chem. Phys. 114, 652 (2001)). Note that the PBE0 xc functional
has a fraction of 1/4 exact exchange, so the asymptotic
correction is scaled by a factor of 3/4.


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