Another alternative, proposed by Pan, Fang and Chai,855 is to use a localized version of Fermi-Amaldi exchange-correlation functional. The resulting exchange density functional, whose functional derivative has the correct asymptotic behavior, can be directly added to any semi-local density functional. Three variants of this method were proposed in Ref. 855. The simplest of these, the strictly-localized Fermi-Amaldi (LFAs) scheme, is implemented in Q-Chem, for molecules consisting of atoms with .
Example 5.22 LFAs-PBE single-point TD-DFT calculation with water molecule
$comment Use LFAs-PBE potential for ground-state calculations, followed by TDDFT calculations with an adiabatic PBE XC kernel. $end $molecule 0 1 O H1 O oh H2 O oh H1 hoh oh = 1.0 hoh = 110.0 $end $rem EXCHANGE gen BASIS 6-311(2+,2+)G** CIS_N_ROOTS 30 RPA true $end $xc_functional X PBE 1.0 C PBE 1.0 X LFAs 1.0 $end