Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.
We recently presented a combination of a short-range density functional approximation with long-range random phase approximation (RPA) correlation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)]. Here we show that this approach provides very accurate interaction energy predictions for a range of noncovalent complexes. Calculations on representative sets of hydrogen bonded, dipole-dipole, charge transfer, and weakly bound (van der Waals) complexes show that long-range RPA provides statistical errors comparable to CCSD(T) in moderate basis sets. This approach shows promise for providing accurate and computationally tractable models of noncovalent interactions in biological systems.
Janesko
Benjamin G
BG
Department of Chemistry, Rice University, Houston, Texas 77005, USA. bjanesko@rice.edu
Henderson
Thomas M
TM
Scuseria
Gustavo E
GE
D003198:Computer Simulation; D006860:Hydrogen Bonding; D008956:Models, Chemical; D005741:Noble Gases / Q000737:chemistry; D011789:Quantum Theory
D005741:Noble Gases