[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:

ks,pbe0
asymp,<shift>

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) GrĂ¼ning 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.

Wishes,
Andreas





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