Density functional theory symmetry-adapted perturbation

R. Sedlak, P. Jurecka, P. Hobza, Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry. J. Chem. Phys. 127, 075104 (2007)... 

A. HeBelmann, G. Jansen, M. Schtitz, Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting A new efficient method to study intermolecular interaction energies. J. Chem. Phys. 122, 014103 (2005)... 

Functional Theory-Symmetry-Adapted Intermolecular Perturbation Theory with Density Fitting A New Efficient Method to Study Intermolecular Interaction Energies. 

A. Fiethen, G. Jansen, A. Hesselmann, M. Schiitz, Stacking energies for average B-DNA structures from the combined density functional theory and symmetry-adapted perturbation theory approach. J. Am. Chem. Soc. 130, 1802-1803 (2008)... 

Hesselmann, A. and Jansen, G. (2003). The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential. Phys. Chem. Chem. Phys., 5, 5010-14. 

Bukowski, R., Szalewicz, K., Groenenboom, G., and van der Avoird, A. (2006). Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers,/ Chem. Phys. 125, p. 044301, doi 10.1063/l.2220040. 

Misquitta, A. J., Podeszwa, R., Jeziorski, B., and Szalewicz, K. [2005]. Inter-molecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations,/ Chem. Phys. 123, p. 214103, doi 10.1063/l.2135288. 

Refs. [44, 46, 49, 51], the second- and third-order approximate coupled cluster (CC2 and CC3) calculations of Ref. [50], the equation of motion coupled cluster with single, double and perturbative triple excitations calculations of Ref. [45], the symmetry adapted cluster configuration interaction calculations of Ref. [48] and the time-dependent density functional theory calculations using the B3LYP functional of Ref. [39]. 

Becke has proposed a novel approach that formulates the dispersion interaction in terms of the dipole moment that would be created when considering an electron and its exchange hole. " ° Like DFT-D, these methods appear to be more reliable than MP2 for noncovalent interactions. Alternatively, other workers " " have combined DFT with symmetry-adapted perturbation theory (SAPT) (discussed below). These DFT-SAPT approaches evaluate the dispersion term via the frequency-dependent density susceptibility functions of time-dependent DFT, an approach that appears to be theoretically sound. 

Some of the contributions address the calculation of intermolecular forces at a fimdamental level, while the majority are concerned with appHcations, ranging from water clusters, through smfaces, to crystal structures. Sza-lewicz, Patkowski and Jeziorski provide a timely review of how perturbation theory can be used to address intermolecular forces in a systematic way. In particular, they describe a new version of symmetry-adapted perturbation theory, which is based on a density functional theory description of the monomers. The interpretation of bonding patterns for both intra- and intermolecular interactions is addressed in Popelier s review, which focuses on quantum chemical topology. He suggests a novel perspective for treating several of the most important contributions to intermolecular forces, and explains how these ideas are related to quantum delocalization. 

Jansen G, Teldn A (2007) How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-pi and pi-pi interactions A comparison to supeimolecular calculations for the acetylene-benzene dimer. Phys Chem Chem Phys... 

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