Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes.
We introduce local and density fitting approximations into a hybrid approach which couples short-range density functionals with long-range wave-functions. The use of density fitting methods within the local-correlation approximation makes it possible to tackle bigger systems than without these methods, so that we are now able to treat systems of biological interest within the DFT/ab initio scheme. In first benchmark calculations, we apply it to the S22 database of Hobza and co-workers for binding energies of weakly bound molecular clusters.
Goll
Erich
E
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569, Stuttgart, Germany. goll@theochem.uni-stuttgart.de
Leininger
Thierry
T
Manby
Frederick R
FR
Mitrushchenkov
Alexander
A
Werner
Hans-Joachim
HJ
Stoll
Hermann
H
D000465:Algorithms; D001554:Benzene / Q000737:chemistry*; D001555:Benzene Derivatives / Q000737:chemistry*; D019281:Dimerization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D011789:Quantum Theory; D013816:Thermodynamics
D001555:Benzene Derivatives; D001554:Benzene